Thermoelastic properties and crystal structure of CaPtO₃ post-perovskite from 0 to 9 GPa and from 2 to 973 K

ABX₃ post-perovskite (PPV) phases that are stable (or strongly metastable) at ambient pressure are important as analogues of PPV-MgSiO₃, a deep-Earth phase stable only at very high pressure. The thermoelastic and structural properties of orthorhombic PPV-structured CaPtO₃ have been determined to 9.27 GPa at ambient temperature and from 2 to 973 K at ambient pressure by time-of-flight neutron powder diffraction. The equation-of-state from this high-pressure study is consistent with that found by Lindsay-Scott, Wood, Dobson, Vočadlo, Brodholt, Crichton, Hanfland & Taniguchi [(2010). Phys. Earth Planet. Inter. 182, 113–118] using X-ray powder diffraction to 40 GPa. However, the neutron data have also enabled the determination of the crystal structure. The b axis is the most compressible and the c axis the least, with the a and c axes shortening under pressure by a similar amount. Above 300 K, the volumetric coefficient of thermal expansion, α(T), of CaPtO₃ can be represented by α(T) = a₀ + a₁(T), with a₀ = 2.37 (3) × 10⁻⁵ K⁻¹ and a₁ = 5.1 (5) × 10⁻⁹ K⁻². Over the full range of temperature investigated, the unit-cell volume of CaPtO₃ can be described by a second-order Grüneisen approximation to the zero-pressure equation of state, with the internal energy calculated via a Debye model and parameters θ_D (Debye temperature) = 615 (8) K, V₀ (unit-cell colume at 0 K) = 227.186 (3) ų, K′₀ (first derivative with respect to pressure of the isothermal incompressibility K₀) = 7.9 (8) and (V₀K₀/γ′) = 3.16 (3) × 10⁻¹⁷ J, where γ′ is a Grüneisen parameter. Combining the present measurements with heat-capacity data gives a thermodynamic Grüneisen parameter γ = 1.16 (1) at 291 K. PPV-CaPtO₃, PPV-MgSiO₃ and PPV-CaIrO₃ have the same axial incompressibility sequence, κ_c > κ_a > κ_b. However, when heated, CaPtO₃ shows axial expansion in the form α_c > α_b > α_a, a sequence which is not simply the inverse of the axial incompressibilities. In this respect, CaPtO₃ differs from both MgSiO₃ (where the sequence α_b > α_a > α_c is the same as 1/κ_i) and CaIrO₃ (where α_b > α_c > α_a). Thus, PPV-CaPtO₃ and PPV-CaIrO₃ are better analogues for PPV-MgSiO₃ in compression than on heating. The behaviour of the unit-cell axes of all three compounds was analysed using a model based on nearest-neighbour B—X and A—X distances and angles specifying the geometry and orientation of the BX₆ octahedra. Under pressure, all contract mainly by reduction in the B—X and A—X distances. On heating, MgSiO₃ expands (at high pressure) mainly by lengthening of the Si—O and Mg—O bonds. In contrast, the expansion of CaPtO₃ (and possibly also CaIrO₃), at atmospheric pressure, arises more from changes in angles than from increased bond distances.

Computing details

(HRPD44769_phase_1)

Crystal data

CaO3Pt	b = 9.90717 (5) Å
Mr = 283.17	c = 7.34081 (4) Å
Orthorhombic, Cmcm	V = 227.17 (1) Å^3
a = 3.123657 (14) Å	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.25120 (17)	0.25	0.0039 (3)*
PT2	0.0	0.0	0.0	0.0023 (2)*
O1	0.5	0.41772 (15)	0.25	0.0017 (3)*
O2	0.5	0.12850 (11)	0.04890 (13)	0.0041 (2)*

Geometric parameters (Å, º)

CA1—CA1^i	3.1237 (1)	PT2—CA1^xiv	3.4472 (12)
CA1—CA1^ii	3.1237 (1)	PT2—CA1^xv	3.4472 (12)
CA1—CA1^iii	3.9890 (1)	PT2—CA1^iii	3.4472 (12)
CA1—CA1^iv	3.9890 (1)	PT2—CA1^v	3.4472 (12)
CA1—CA1^v	3.9890 (1)	PT2—PT2^i	3.1237 (1)
CA1—CA1^vi	3.9890 (1)	PT2—PT2^ii	3.1237 (1)
CA1—PT2	3.0921 (14)	PT2—O1^xiv	2.0081 (6)
CA1—PT2^vii	3.0921 (14)	PT2—O1^iii	2.0081 (6)
CA1—PT2^viii	3.4472 (12)	PT2—O2^i	2.0466 (7)
CA1—PT2^ix	3.4472 (12)	PT2—O2	2.0466 (7)
CA1—PT2^iv	3.4472 (12)	PT2—O2^xvi	2.0466 (7)
CA1—PT2^vi	3.4472 (12)	PT2—O2^xvii	2.0466 (7)
CA1—O1^i	2.2718 (15)	O1—CA1	2.2718 (15)
CA1—O1	2.2718 (15)	O1—CA1^ii	2.2718 (15)
CA1—O2^i	2.4691 (12)	O1—PT2^ix	2.0081 (6)
CA1—O2	2.4691 (12)	O1—PT2^vi	2.0081 (6)
CA1—O2^x	2.4691 (12)	O2—CA1	2.4691 (12)
CA1—O2^xi	2.4691 (12)	O2—CA1^ii	2.4691 (12)
CA1—O2^iv	2.4970 (12)	O2—CA1^v	2.4970 (12)
CA1—O2^xii	2.4970 (12)	O2—PT2	2.0466 (7)
PT2—CA1	3.0921 (14)	O2—PT2^ii	2.0466 (7)
PT2—CA1^xiii	3.0921 (14)
CA1^i—CA1—CA1^ii	180.0	O2^i—CA1—O2^xii	73.12 (3)
CA1^i—CA1—PT2	90.0	O2—CA1—O2^xviii	121.01 (9)
CA1^i—CA1—PT2^vii	90.0	O2—CA1—O2^xix	73.44 (5)
CA1^i—CA1—O1^i	46.57 (4)	O2—CA1—O2^iv	139.499 (19)
CA1^i—CA1—O1	133.43 (4)	O2—CA1—O2^xii	73.12 (3)
CA1^i—CA1—O2^i	50.76 (2)	O2^xviii—CA1—O2^xix	78.48 (5)
CA1^i—CA1—O2	129.24 (2)	O2^xviii—CA1—O2^iv	73.12 (3)
CA1^i—CA1—O2^xviii	50.76 (2)	O2^xviii—CA1—O2^xii	139.499 (19)
CA1^i—CA1—O2^xix	129.24 (2)	O2^xix—CA1—O2^iv	73.12 (3)
CA1^i—CA1—O2^iv	90.0	O2^xix—CA1—O2^xii	139.499 (19)
CA1^i—CA1—O2^xii	90.0	O2^iv—CA1—O2^xii	122.98 (8)
CA1^ii—CA1—PT2	90.0	CA1—PT2—CA1^xiii	180.0
CA1^ii—CA1—PT2^vii	90.0	CA1—PT2—O1^xiv	77.54 (4)
CA1^ii—CA1—O1^i	133.43 (4)	CA1—PT2—O1^iii	102.46 (4)
CA1^ii—CA1—O1	46.57 (4)	CA1—PT2—O2^i	52.79 (2)
CA1^ii—CA1—O2^i	129.24 (2)	CA1—PT2—O2	52.79 (2)
CA1^ii—CA1—O2	50.76 (2)	CA1—PT2—O2^xvi	127.21 (2)
CA1^ii—CA1—O2^xviii	129.24 (2)	CA1—PT2—O2^xvii	127.21 (2)
CA1^ii—CA1—O2^xix	50.76 (2)	CA1^xiii—PT2—O1^xiv	102.46 (4)
CA1^ii—CA1—O2^iv	90.0	CA1^xiii—PT2—O1^iii	77.54 (4)
CA1^ii—CA1—O2^xii	90.0	CA1^xiii—PT2—O2^i	127.21 (2)
PT2—CA1—PT2^vii	72.81 (4)	CA1^xiii—PT2—O2	127.21 (2)
PT2—CA1—O1^i	125.766 (19)	CA1^xiii—PT2—O2^xvi	52.79 (2)
PT2—CA1—O1	125.766 (19)	CA1^xiii—PT2—O2^xvii	52.79 (2)
PT2—CA1—O2^i	41.31 (3)	O1^xiv—PT2—O1^iii	180.0
PT2—CA1—O2	41.31 (3)	O1^xiv—PT2—O2^i	95.29 (3)
PT2—CA1—O2^xviii	87.63 (5)	O1^xiv—PT2—O2	95.29 (3)
PT2—CA1—O2^xix	87.63 (5)	O1^xiv—PT2—O2^xvi	84.71 (3)
PT2—CA1—O2^iv	154.92 (6)	O1^xiv—PT2—O2^xvii	84.71 (3)
PT2—CA1—O2^xii	82.11 (3)	O1^iii—PT2—O2^i	84.71 (3)
PT2^vii—CA1—O1^i	125.766 (19)	O1^iii—PT2—O2	84.71 (3)
PT2^vii—CA1—O1	125.766 (19)	O1^iii—PT2—O2^xvi	95.29 (3)
PT2^vii—CA1—O2^i	87.63 (5)	O1^iii—PT2—O2^xvii	95.29 (3)
PT2^vii—CA1—O2	87.63 (5)	O2^i—PT2—O2	99.48 (5)
PT2^vii—CA1—O2^xviii	41.31 (3)	O2^i—PT2—O2^xvi	80.52 (5)
PT2^vii—CA1—O2^xix	41.31 (3)	O2^i—PT2—O2^xvii	180.0
PT2^vii—CA1—O2^iv	82.11 (3)	O2—PT2—O2^xvi	180.0
PT2^vii—CA1—O2^xii	154.92 (6)	O2—PT2—O2^xvii	80.52 (5)
O1^i—CA1—O1	86.86 (7)	O2^xvi—PT2—O2^xvii	99.48 (5)
O1^i—CA1—O2^i	85.56 (3)	CA1—O1—CA1^ii	86.86 (7)
O1^i—CA1—O2	142.41 (4)	CA1—O1—PT2^ix	107.15 (2)
O1^i—CA1—O2^xviii	85.56 (3)	CA1—O1—PT2^vi	107.15 (2)
O1^i—CA1—O2^xix	142.41 (4)	CA1^ii—O1—PT2^ix	107.15 (2)
O1^i—CA1—O2^iv	69.72 (4)	CA1^ii—O1—PT2^vi	107.15 (2)
O1^i—CA1—O2^xii	69.72 (4)	PT2^ix—O1—PT2^vi	132.10 (8)
O1—CA1—O2^i	142.41 (4)	CA1—O2—CA1^ii	78.48 (5)
O1—CA1—O2	85.56 (3)	CA1—O2—CA1^v	106.88 (3)
O1—CA1—O2^xviii	142.41 (4)	CA1—O2—PT2	85.89 (3)
O1—CA1—O2^xix	85.56 (3)	CA1—O2—PT2^ii	153.36 (5)
O1—CA1—O2^iv	69.72 (4)	CA1^ii—O2—CA1^v	106.88 (3)
O1—CA1—O2^xii	69.72 (4)	CA1^ii—O2—PT2	153.36 (5)
O2^i—CA1—O2	78.48 (5)	CA1^ii—O2—PT2^ii	85.89 (3)
O2^i—CA1—O2^xviii	73.44 (5)	CA1^v—O2—PT2	98.21 (4)
O2^i—CA1—O2^xix	121.01 (9)	CA1^v—O2—PT2^ii	98.21 (4)
O2^i—CA1—O2^iv	139.499 (19)	PT2—O2—PT2^ii	99.48 (5)

Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x, −y, z+1/2; (viii) x−1/2, y+1/2, z; (ix) x+1/2, y+1/2, z; (x) −x, y, −z+1/2; (xi) −x+1, y, −z+1/2; (xii) −x−1/2, −y−1/2, −z; (xiii) x, −y, z−1/2; (xiv) x−1/2, y−1/2, z; (xv) x+1/2, y−1/2, z; (xvi) −x, −y, −z; (xvii) −x+1, −y, −z; (xviii) −x−1, y−1, −z+3/2; (xix) −x, y−1, −z+3/2.

(HRPD44769_phase_2)

Crystal data

CaO4Pt3	a = 5.70099 (13) Å
Mr = 689.35	V = 185.29 (1) Å^3
Cubic, Pm3n	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.0	0.023 (4)*
PT2	0.25	0.5	0.0	0.0008 (9)*
O3	0.25	0.25	0.25	−0.0013 (11)*

Geometric parameters (Å, º)

CA1—PT2^i	3.1870 (1)	CA1—O3^vii	2.4686 (1)
CA1—PT2	3.1870 (1)	CA1—O3^xvii	2.4686 (1)
CA1—PT2^ii	3.1870 (1)	PT2—CA1	3.1870 (1)
CA1—PT2^iii	3.1870 (1)	PT2—CA1^xviii	3.1870 (1)
CA1—PT2^iv	3.1870 (1)	PT2—CA1^xix	3.1870 (1)
CA1—PT2^v	3.1870 (1)	PT2—CA1^xx	3.1870 (1)
CA1—PT2^vi	3.1870 (1)	PT2—PT2^ix	2.8505 (1)
CA1—PT2^vii	3.1870 (1)	PT2—PT2^xxi	2.8505 (1)
CA1—PT2^viii	3.1870 (1)	PT2—O3	2.0156 (1)
CA1—PT2^ix	3.1870 (1)	PT2—O3^xii	2.0156 (1)
CA1—PT2^x	3.1870 (1)	PT2—O3^xxii	2.0156 (1)
CA1—PT2^xi	3.1870 (1)	PT2—O3^xxiii	2.0156 (1)
CA1—O3	2.4686 (1)	O3—CA1	2.4686 (1)
CA1—O3^xii	2.4686 (1)	O3—CA1^xx	2.4686 (1)
CA1—O3^xiii	2.4686 (1)	O3—PT2	2.0156 (1)
CA1—O3^xiv	2.4686 (1)	O3—PT2^iii	2.0156 (1)
CA1—O3^xv	2.4686 (1)	O3—PT2^v	2.0156 (1)
CA1—O3^xvi	2.4686 (1)
PT2^i—CA1—PT2	126.8699	PT2^vii—CA1—PT2^x	66.4218 (8)
PT2^i—CA1—PT2^ii	113.5782 (7)	PT2^vii—CA1—PT2^xi	113.5782 (8)
PT2^i—CA1—PT2^iii	113.5782 (7)	PT2^vii—CA1—O3	75.0368 (13)
PT2^i—CA1—PT2^iv	113.5782 (2)	PT2^vii—CA1—O3^xii	39.2315 (3)
PT2^i—CA1—PT2^v	66.4218 (2)	PT2^vii—CA1—O3^xiii	140.7685 (3)
PT2^i—CA1—PT2^vi	113.5782 (2)	PT2^vii—CA1—O3^xiv	75.0368 (13)
PT2^i—CA1—PT2^vii	66.4218 (2)	PT2^vii—CA1—O3^xv	104.9632 (13)
PT2^i—CA1—PT2^viii	53.1301	PT2^vii—CA1—O3^xvi	140.7685 (3)
PT2^i—CA1—PT2^ix	180.0	PT2^vii—CA1—O3^vii	39.2315 (3)
PT2^i—CA1—PT2^x	66.4218 (7)	PT2^vii—CA1—O3^xvii	104.9632 (13)
PT2^i—CA1—PT2^xi	66.4218 (7)	PT2^viii—CA1—PT2^ix	126.8699
PT2^i—CA1—O3	104.9632 (2)	PT2^viii—CA1—PT2^x	66.4218 (7)
PT2^i—CA1—O3^xii	104.9632 (2)	PT2^viii—CA1—PT2^xi	66.4218 (7)
PT2^i—CA1—O3^xiii	140.7685 (8)	PT2^viii—CA1—O3	140.7685 (8)
PT2^i—CA1—O3^xiv	39.2315 (8)	PT2^viii—CA1—O3^xii	140.7685 (8)
PT2^i—CA1—O3^xv	140.7685 (8)	PT2^viii—CA1—O3^xiii	104.9632 (2)
PT2^i—CA1—O3^xvi	75.0368 (2)	PT2^viii—CA1—O3^xiv	75.0368 (2)
PT2^i—CA1—O3^vii	39.2315 (8)	PT2^viii—CA1—O3^xv	104.9632 (2)
PT2^i—CA1—O3^xvii	75.0368 (2)	PT2^viii—CA1—O3^xvi	39.2315 (8)
PT2—CA1—PT2^ii	66.4218 (7)	PT2^viii—CA1—O3^vii	75.0368 (2)
PT2—CA1—PT2^iii	66.4218 (7)	PT2^viii—CA1—O3^xvii	39.2315 (8)
PT2—CA1—PT2^iv	113.5782 (2)	PT2^ix—CA1—PT2^x	113.5782 (7)
PT2—CA1—PT2^v	66.4218 (2)	PT2^ix—CA1—PT2^xi	113.5782 (7)
PT2—CA1—PT2^vi	113.5782 (2)	PT2^ix—CA1—O3	75.0368 (2)
PT2—CA1—PT2^vii	66.4218 (2)	PT2^ix—CA1—O3^xii	75.0368 (2)
PT2—CA1—PT2^viii	180.0	PT2^ix—CA1—O3^xiii	39.2315 (8)
PT2—CA1—PT2^ix	53.1301	PT2^ix—CA1—O3^xiv	140.7685 (8)
PT2—CA1—PT2^x	113.5782 (7)	PT2^ix—CA1—O3^xv	39.2315 (8)
PT2—CA1—PT2^xi	113.5782 (7)	PT2^ix—CA1—O3^xvi	104.9632 (2)
PT2—CA1—O3	39.2315 (8)	PT2^ix—CA1—O3^vii	140.7685 (8)
PT2—CA1—O3^xii	39.2315 (8)	PT2^ix—CA1—O3^xvii	104.9632 (2)
PT2—CA1—O3^xiii	75.0368 (2)	PT2^x—CA1—PT2^xi	126.8699 (15)
PT2—CA1—O3^xiv	104.9632 (2)	PT2^x—CA1—O3	140.7685 (5)
PT2—CA1—O3^xv	75.0368 (2)	PT2^x—CA1—O3^xii	75.0368 (15)
PT2—CA1—O3^xvi	140.7685 (8)	PT2^x—CA1—O3^xiii	140.7685 (5)
PT2—CA1—O3^vii	104.9632 (2)	PT2^x—CA1—O3^xiv	104.9632 (15)
PT2—CA1—O3^xvii	140.7685 (8)	PT2^x—CA1—O3^xv	75.0368 (15)
PT2^ii—CA1—PT2^iii	126.8699 (15)	PT2^x—CA1—O3^xvi	104.9632 (15)
PT2^ii—CA1—PT2^iv	113.5782 (8)	PT2^x—CA1—O3^vii	39.2315 (5)
PT2^ii—CA1—PT2^v	113.5782 (8)	PT2^x—CA1—O3^xvii	39.2315 (5)
PT2^ii—CA1—PT2^vi	66.4218 (8)	PT2^xi—CA1—O3	75.0368 (15)
PT2^ii—CA1—PT2^vii	66.4218 (8)	PT2^xi—CA1—O3^xii	140.7685 (5)
PT2^ii—CA1—PT2^viii	113.5782 (7)	PT2^xi—CA1—O3^xiii	75.0368 (15)
PT2^ii—CA1—PT2^ix	66.4218 (7)	PT2^xi—CA1—O3^xiv	39.2315 (5)
PT2^ii—CA1—PT2^x	53.1301 (15)	PT2^xi—CA1—O3^xv	140.7685 (5)
PT2^ii—CA1—PT2^xi	180.0	PT2^xi—CA1—O3^xvi	39.2315 (5)
PT2^ii—CA1—O3	104.9632 (15)	PT2^xi—CA1—O3^vii	104.9632 (15)
PT2^ii—CA1—O3^xii	39.2315 (5)	PT2^xi—CA1—O3^xvii	104.9632 (15)
PT2^ii—CA1—O3^xiii	104.9632 (15)	O3—CA1—O3^xii	70.5288 (18)
PT2^ii—CA1—O3^xiv	140.7685 (5)	O3—CA1—O3^xiii	70.5288 (9)
PT2^ii—CA1—O3^xv	39.2315 (5)	O3—CA1—O3^xiv	70.5288 (9)
PT2^ii—CA1—O3^xvi	140.7685 (5)	O3—CA1—O3^xv	109.4712 (9)
PT2^ii—CA1—O3^vii	75.0368 (15)	O3—CA1—O3^xvi	109.4712 (18)
PT2^ii—CA1—O3^xvii	75.0368 (15)	O3—CA1—O3^vii	109.4712 (9)
PT2^iii—CA1—PT2^iv	66.4218 (8)	O3—CA1—O3^xvii	180.0
PT2^iii—CA1—PT2^v	66.4218 (8)	O3^xii—CA1—O3^xiii	109.4712 (9)
PT2^iii—CA1—PT2^vi	113.5782 (8)	O3^xii—CA1—O3^xiv	109.4712 (9)
PT2^iii—CA1—PT2^vii	113.5782 (8)	O3^xii—CA1—O3^xv	70.5288 (9)
PT2^iii—CA1—PT2^viii	113.5782 (7)	O3^xii—CA1—O3^xvi	180.0
PT2^iii—CA1—PT2^ix	66.4218 (7)	O3^xii—CA1—O3^vii	70.5288 (9)
PT2^iii—CA1—PT2^x	180.0	O3^xii—CA1—O3^xvii	109.4712 (18)
PT2^iii—CA1—PT2^xi	53.1301 (15)	O3^xiii—CA1—O3^xiv	109.4712 (18)
PT2^iii—CA1—O3	39.2315 (5)	O3^xiii—CA1—O3^xv	70.5288 (18)
PT2^iii—CA1—O3^xii	104.9632 (15)	O3^xiii—CA1—O3^xvi	70.5288 (9)
PT2^iii—CA1—O3^xiii	39.2315 (5)	O3^xiii—CA1—O3^vii	180.0
PT2^iii—CA1—O3^xiv	75.0368 (15)	O3^xiii—CA1—O3^xvii	109.4712 (9)
PT2^iii—CA1—O3^xv	104.9632 (15)	O3^xiv—CA1—O3^xv	180.0
PT2^iii—CA1—O3^xvi	75.0368 (15)	O3^xiv—CA1—O3^xvi	70.5288 (9)
PT2^iii—CA1—O3^vii	140.7685 (5)	O3^xiv—CA1—O3^vii	70.5288 (18)
PT2^iii—CA1—O3^xvii	140.7685 (5)	O3^xiv—CA1—O3^xvii	109.4712 (9)
PT2^iv—CA1—PT2^v	126.8699 (15)	O3^xv—CA1—O3^xvi	109.4712 (9)
PT2^iv—CA1—PT2^vi	53.1301 (15)	O3^xv—CA1—O3^vii	109.4712 (18)
PT2^iv—CA1—PT2^vii	180.0	O3^xv—CA1—O3^xvii	70.5288 (9)
PT2^iv—CA1—PT2^viii	66.4218 (2)	O3^xvi—CA1—O3^vii	109.4712 (9)
PT2^iv—CA1—PT2^ix	66.4218 (2)	O3^xvi—CA1—O3^xvii	70.5288 (18)
PT2^iv—CA1—PT2^x	113.5782 (8)	O3^vii—CA1—O3^xvii	70.5288 (9)
PT2^iv—CA1—PT2^xi	66.4218 (8)	CA1—PT2—CA1^xviii	126.8699
PT2^iv—CA1—O3	104.9632 (13)	CA1—PT2—CA1^xix	101.5370 (3)
PT2^iv—CA1—O3^xii	140.7685 (3)	CA1—PT2—CA1^xx	101.5370 (3)
PT2^iv—CA1—O3^xiii	39.2315 (3)	CA1—PT2—O3	50.7685 (8)
PT2^iv—CA1—O3^xiv	104.9632 (13)	CA1—PT2—O3^xii	50.7685 (8)
PT2^iv—CA1—O3^xv	75.0368 (13)	CA1—PT2—O3^xxii	129.2315 (8)
PT2^iv—CA1—O3^xvi	39.2315 (3)	CA1—PT2—O3^xxiii	129.2315 (8)
PT2^iv—CA1—O3^vii	140.7685 (3)	CA1^xviii—PT2—CA1^xix	101.5370 (3)
PT2^iv—CA1—O3^xvii	75.0368 (13)	CA1^xviii—PT2—CA1^xx	101.5370 (3)
PT2^v—CA1—PT2^vi	180.0	CA1^xviii—PT2—O3	129.2315 (8)
PT2^v—CA1—PT2^vii	53.1301 (15)	CA1^xviii—PT2—O3^xii	129.2315 (8)
PT2^v—CA1—PT2^viii	113.5782 (2)	CA1^xviii—PT2—O3^xxii	50.7685 (8)
PT2^v—CA1—PT2^ix	113.5782 (2)	CA1^xviii—PT2—O3^xxiii	50.7685 (8)
PT2^v—CA1—PT2^x	113.5782 (8)	CA1^xix—PT2—CA1^xx	126.8699 (15)
PT2^v—CA1—PT2^xi	66.4218 (8)	CA1^xix—PT2—O3	129.2315 (11)
PT2^v—CA1—O3	39.2315 (3)	CA1^xix—PT2—O3^xii	50.7685 (11)
PT2^v—CA1—O3^xii	75.0368 (13)	CA1^xix—PT2—O3^xxii	129.2315 (11)
PT2^v—CA1—O3^xiii	104.9632 (13)	CA1^xix—PT2—O3^xxiii	50.7685 (11)
PT2^v—CA1—O3^xiv	39.2315 (3)	CA1^xx—PT2—O3	50.7685 (11)
PT2^v—CA1—O3^xv	140.7685 (3)	CA1^xx—PT2—O3^xii	129.2315 (11)
PT2^v—CA1—O3^xvi	104.9632 (13)	CA1^xx—PT2—O3^xxii	50.7685 (11)
PT2^v—CA1—O3^vii	75.0368 (13)	CA1^xx—PT2—O3^xxiii	129.2315 (11)
PT2^v—CA1—O3^xvii	140.7685 (3)	O3—PT2—O3^xii	90.0000 (19)
PT2^vi—CA1—PT2^vii	126.8699 (15)	O3—PT2—O3^xxii	90.0000 (19)
PT2^vi—CA1—PT2^viii	66.4218 (2)	O3—PT2—O3^xxiii	180.0
PT2^vi—CA1—PT2^ix	66.4218 (2)	O3^xii—PT2—O3^xxii	180.0
PT2^vi—CA1—PT2^x	66.4218 (8)	O3^xii—PT2—O3^xxiii	90.0000 (19)
PT2^vi—CA1—PT2^xi	113.5782 (8)	O3^xxii—PT2—O3^xxiii	90.0000 (19)
PT2^vi—CA1—O3	140.7685 (3)	CA1—O3—CA1^xx	180.0
PT2^vi—CA1—O3^xii	104.9632 (13)	CA1—O3—PT2	90.0000 (16)
PT2^vi—CA1—O3^xiii	75.0368 (13)	CA1—O3—PT2^iii	90.0000 (16)
PT2^vi—CA1—O3^xiv	140.7685 (3)	CA1—O3—PT2^v	90.0
PT2^vi—CA1—O3^xv	39.2315 (3)	CA1^xx—O3—PT2	90.0000 (16)
PT2^vi—CA1—O3^xvi	75.0368 (13)	CA1^xx—O3—PT2^iii	90.0000 (16)
PT2^vi—CA1—O3^vii	104.9632 (13)	CA1^xx—O3—PT2^v	90.0
PT2^vi—CA1—O3^xvii	39.2315 (3)	PT2—O3—PT2^iii	120.0000 (11)
PT2^vii—CA1—PT2^viii	113.5782 (2)	PT2—O3—PT2^v	120.0000 (6)
PT2^vii—CA1—PT2^ix	113.5782 (2)	PT2^iii—O3—PT2^v	120.0000 (6)

Symmetry codes: (i) x, y−1, z; (ii) z, x, y−1; (iii) z, x, y; (iv) y−1, z, x; (v) y, z, x; (vi) y−1, −z, −x; (vii) y, −z, −x; (viii) −x, y−1, −z; (ix) −x, y, −z; (x) −z, −x, y−1; (xi) −z, −x, y; (xii) x, y, −z; (xiii) −z, x, y; (xiv) y, −z, x; (xv) −z, x, −y; (xvi) −y, −z, x; (xvii) y−1/2, x−1/2, z−1/2; (xviii) x, y+1, z; (xix) y+1/2, x+1/2, z−1/2; (xx) y+1/2, x+1/2, z+1/2; (xxi) −x+1, y, −z; (xxii) y, −z+1, x; (xxiii) y, −z+1, −x.

(HRPD44769_phase_3)

Crystal data

CaH2O2	c = 4.8830 (15) Å
Mr = 74.09	V = 54.28 (2) Å^3
Trigonal, P3m1	Z = 1
a = 3.5826 (9) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.5	0.34 (10)*
O2	0.33333	0.66667	0.21467	0.015 (3)*
H3	0.33333	0.66667	0.41996	0.035 (7)*

Geometric parameters (Å, º)

CA1—CA1^i	3.5826 (9)	CA1—H3^iii	2.1050 (5)
CA1—CA1^ii	3.5826 (9)	CA1—H3	2.1050 (5)
CA1—CA1^iii	3.5826 (9)	CA1—H3^vii	2.1050 (5)
CA1—CA1^iv	3.5826 (9)	CA1—H3^viii	2.1050 (5)
CA1—CA1^v	3.5826 (9)	CA1—H3^ix	2.1050 (5)
CA1—CA1^vi	3.5826 (9)	O2—CA1	2.4939 (5)
CA1—O2^i	2.4939 (5)	O2—CA1^iv	2.4939 (5)
CA1—O2^iii	2.4939 (5)	O2—CA1^vi	2.4939 (5)
CA1—O2	2.4939 (5)	O2—H3	1.0025 (3)
CA1—O2^vii	2.4939 (5)	H3—CA1	2.1050 (5)
CA1—O2^viii	2.4939 (5)	H3—CA1^iv	2.1050 (5)
CA1—O2^ix	2.4939 (5)	H3—CA1^vi	2.1050 (5)
CA1—H3^i	2.1050 (5)	H3—O2	1.0025 (3)
CA1^i—CA1—CA1^ii	60.0	CA1^vi—CA1—H3	31.6831 (13)
CA1^i—CA1—CA1^iii	60.0	CA1^vi—CA1—H3^vii	148.3169 (13)
CA1^i—CA1—CA1^iv	120.0	CA1^vi—CA1—H3^viii	90.0
CA1^i—CA1—CA1^v	120.0	CA1^vi—CA1—H3^ix	31.6831 (13)
CA1^i—CA1—CA1^vi	180.0	O2^i—CA1—O2^iii	91.823 (15)
CA1^i—CA1—O2^i	44.089 (7)	O2^i—CA1—O2	91.823 (15)
CA1^i—CA1—O2^iii	90.0	O2^i—CA1—O2^vii	88.177 (15)
CA1^i—CA1—O2	135.911 (7)	O2^i—CA1—O2^viii	88.177 (15)
CA1^i—CA1—O2^vii	44.089 (7)	O2^i—CA1—O2^ix	180.0
CA1^i—CA1—O2^viii	90.0	O2^i—CA1—H3^i	23.264 (6)
CA1^i—CA1—O2^ix	135.911 (7)	O2^i—CA1—H3^iii	107.683 (7)
CA1^i—CA1—H3^i	31.6831 (13)	O2^i—CA1—H3	107.683 (7)
CA1^i—CA1—H3^iii	90.0	O2^i—CA1—H3^vii	72.317 (7)
CA1^i—CA1—H3	148.3169 (13)	O2^i—CA1—H3^viii	72.317 (7)
CA1^i—CA1—H3^vii	31.6831 (13)	O2^i—CA1—H3^ix	156.736 (6)
CA1^i—CA1—H3^viii	90.0	O2^iii—CA1—O2	91.823 (15)
CA1^i—CA1—H3^ix	148.3169 (13)	O2^iii—CA1—O2^vii	88.177 (15)
CA1^ii—CA1—CA1^iii	120.0	O2^iii—CA1—O2^viii	180.0
CA1^ii—CA1—CA1^iv	60.0	O2^iii—CA1—O2^ix	88.177 (15)
CA1^ii—CA1—CA1^v	180.0	O2^iii—CA1—H3^i	107.683 (7)
CA1^ii—CA1—CA1^vi	120.0	O2^iii—CA1—H3^iii	23.264 (6)
CA1^ii—CA1—O2^i	44.089 (7)	O2^iii—CA1—H3	107.683 (7)
CA1^ii—CA1—O2^iii	135.911 (7)	O2^iii—CA1—H3^vii	72.317 (7)
CA1^ii—CA1—O2	90.0	O2^iii—CA1—H3^viii	156.736 (6)
CA1^ii—CA1—O2^vii	90.0	O2^iii—CA1—H3^ix	72.317 (7)
CA1^ii—CA1—O2^viii	44.089 (7)	O2—CA1—O2^vii	180.0
CA1^ii—CA1—O2^ix	135.911 (7)	O2—CA1—O2^viii	88.177 (15)
CA1^ii—CA1—H3^i	31.6830 (13)	O2—CA1—O2^ix	88.177 (15)
CA1^ii—CA1—H3^iii	148.3169 (13)	O2—CA1—H3^i	107.683 (7)
CA1^ii—CA1—H3	89.9999	O2—CA1—H3^iii	107.683 (7)
CA1^ii—CA1—H3^vii	90.0001	O2—CA1—H3	23.264 (6)
CA1^ii—CA1—H3^viii	31.6831 (13)	O2—CA1—H3^vii	156.736 (6)
CA1^ii—CA1—H3^ix	148.3170 (13)	O2—CA1—H3^viii	72.317 (7)
CA1^iii—CA1—CA1^iv	180.0	O2—CA1—H3^ix	72.317 (7)
CA1^iii—CA1—CA1^v	60.0	O2^vii—CA1—O2^viii	91.823 (15)
CA1^iii—CA1—CA1^vi	120.0	O2^vii—CA1—O2^ix	91.823 (15)
CA1^iii—CA1—O2^i	90.0	O2^vii—CA1—H3^i	72.317 (7)
CA1^iii—CA1—O2^iii	44.089 (7)	O2^vii—CA1—H3^iii	72.317 (7)
CA1^iii—CA1—O2	135.911 (7)	O2^vii—CA1—H3	156.736 (6)
CA1^iii—CA1—O2^vii	44.089 (7)	O2^vii—CA1—H3^vii	23.264 (6)
CA1^iii—CA1—O2^viii	135.911 (7)	O2^vii—CA1—H3^viii	107.683 (7)
CA1^iii—CA1—O2^ix	90.0	O2^vii—CA1—H3^ix	107.683 (7)
CA1^iii—CA1—H3^i	90.0	O2^viii—CA1—O2^ix	91.823 (15)
CA1^iii—CA1—H3^iii	31.6831 (13)	O2^viii—CA1—H3^i	72.317 (7)
CA1^iii—CA1—H3	148.3170 (13)	O2^viii—CA1—H3^iii	156.736 (6)
CA1^iii—CA1—H3^vii	31.6830 (13)	O2^viii—CA1—H3	72.317 (7)
CA1^iii—CA1—H3^viii	148.3169 (13)	O2^viii—CA1—H3^vii	107.683 (7)
CA1^iii—CA1—H3^ix	90.0	O2^viii—CA1—H3^viii	23.264 (6)
CA1^iv—CA1—CA1^v	120.0	O2^viii—CA1—H3^ix	107.683 (7)
CA1^iv—CA1—CA1^vi	60.0	O2^ix—CA1—H3^i	156.736 (6)
CA1^iv—CA1—O2^i	90.0	O2^ix—CA1—H3^iii	72.317 (7)
CA1^iv—CA1—O2^iii	135.911 (7)	O2^ix—CA1—H3	72.317 (7)
CA1^iv—CA1—O2	44.089 (7)	O2^ix—CA1—H3^vii	107.683 (7)
CA1^iv—CA1—O2^vii	135.911 (7)	O2^ix—CA1—H3^viii	107.683 (7)
CA1^iv—CA1—O2^viii	44.089 (7)	O2^ix—CA1—H3^ix	23.264 (6)
CA1^iv—CA1—O2^ix	90.0	H3^i—CA1—H3^iii	116.634 (3)
CA1^iv—CA1—H3^i	90.0	H3^i—CA1—H3	116.634 (3)
CA1^iv—CA1—H3^iii	148.3169 (13)	H3^i—CA1—H3^vii	63.366 (3)
CA1^iv—CA1—H3	31.6830 (13)	H3^i—CA1—H3^viii	63.366 (3)
CA1^iv—CA1—H3^vii	148.3170 (13)	H3^i—CA1—H3^ix	180.0
CA1^iv—CA1—H3^viii	31.6831 (13)	H3^iii—CA1—H3	116.634 (3)
CA1^iv—CA1—H3^ix	90.0	H3^iii—CA1—H3^vii	63.366 (3)
CA1^v—CA1—CA1^vi	60.0	H3^iii—CA1—H3^viii	180.0
CA1^v—CA1—O2^i	135.911 (7)	H3^iii—CA1—H3^ix	63.366 (3)
CA1^v—CA1—O2^iii	44.089 (7)	H3—CA1—H3^vii	180.0
CA1^v—CA1—O2	90.0	H3—CA1—H3^viii	63.366 (3)
CA1^v—CA1—O2^vii	90.0	H3—CA1—H3^ix	63.366 (3)
CA1^v—CA1—O2^viii	135.911 (7)	H3^vii—CA1—H3^viii	116.634 (3)
CA1^v—CA1—O2^ix	44.089 (7)	H3^vii—CA1—H3^ix	116.634 (3)
CA1^v—CA1—H3^i	148.3170 (13)	H3^viii—CA1—H3^ix	116.634 (3)
CA1^v—CA1—H3^iii	31.6831 (13)	CA1—O2—CA1^iv	91.823 (15)
CA1^v—CA1—H3	90.0001	CA1—O2—CA1^vi	91.823 (15)
CA1^v—CA1—H3^vii	89.9999	CA1—O2—H3	56.035 (11)
CA1^v—CA1—H3^viii	148.3169 (13)	CA1^iv—O2—CA1^vi	91.823 (15)
CA1^v—CA1—H3^ix	31.6830 (13)	CA1^iv—O2—H3	56.035 (11)
CA1^vi—CA1—O2^i	135.911 (7)	CA1^vi—O2—H3	56.035 (11)
CA1^vi—CA1—O2^iii	90.0	CA1—H3—CA1^iv	116.634 (3)
CA1^vi—CA1—O2	44.089 (7)	CA1—H3—CA1^vi	116.634 (3)
CA1^vi—CA1—O2^vii	135.911 (7)	CA1—H3—O2	100.700 (4)
CA1^vi—CA1—O2^viii	90.0	CA1^iv—H3—CA1^vi	116.634 (3)
CA1^vi—CA1—O2^ix	44.089 (7)	CA1^iv—H3—O2	100.700 (4)
CA1^vi—CA1—H3^i	148.3169 (13)	CA1^vi—H3—O2	100.700 (4)
CA1^vi—CA1—H3^iii	90.0

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x+1, y+1, z; (vii) −x, −y, −z+1; (viii) −x, −y+1, −z+1; (ix) −x+1, −y+1, −z+1.

(HRPD44769_phase_4)

Crystal data

V	a = 3.02032 Å
Mr = 50.94	V = 27.55 Å^3
Cubic, Im3m	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
V1	0.0	0.0	0.0	0.01681*

Geometric parameters (Å, º)

V1—V1^i	3.0203	V1—V1^viii	2.6157
V1—V1^ii	3.0203	V1—V1^ix	2.6157
V1—V1^iii	3.0203	V1—V1^x	2.6157
V1—V1^iv	3.0203	V1—V1^xi	2.6157
V1—V1^v	3.0203	V1—V1^xii	2.6157
V1—V1^vi	3.0203	V1—V1^xiii	2.6157
V1—V1^vii	2.6157	V1—V1^xiv	2.6157
V1^vii—V1—V1^viii	70.5288	V1^ix—V1—V1^xi	109.4712
V1^vii—V1—V1^ix	70.5288	V1^ix—V1—V1^xii	180.0
V1^vii—V1—V1^x	109.4712	V1^ix—V1—V1^xiii	70.5288
V1^vii—V1—V1^xi	70.5288	V1^ix—V1—V1^xiv	109.4712
V1^vii—V1—V1^xii	109.4712	V1^x—V1—V1^xi	180.0
V1^vii—V1—V1^xiii	109.4712	V1^x—V1—V1^xii	109.4712
V1^vii—V1—V1^xiv	180.0	V1^x—V1—V1^xiii	109.4712
V1^viii—V1—V1^ix	109.4712	V1^x—V1—V1^xiv	70.5288
V1^viii—V1—V1^x	70.5288	V1^xi—V1—V1^xii	70.5288
V1^viii—V1—V1^xi	109.4712	V1^xi—V1—V1^xiii	70.5288
V1^viii—V1—V1^xii	70.5288	V1^xi—V1—V1^xiv	109.4712
V1^viii—V1—V1^xiii	180.0	V1^xii—V1—V1^xiii	109.4712
V1^viii—V1—V1^xiv	109.4712	V1^xii—V1—V1^xiv	70.5288
V1^ix—V1—V1^x	70.5288	V1^xiii—V1—V1^xiv	70.5288

Symmetry codes: (i) x−1, y, z; (ii) x, y−1, z; (iii) x, y, z−1; (iv) x, y, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x−1/2, y−1/2, z−1/2; (viii) x−1/2, y−1/2, z+1/2; (ix) x−1/2, y+1/2, z−1/2; (x) x−1/2, y+1/2, z+1/2; (xi) x+1/2, y−1/2, z−1/2; (xii) x+1/2, y−1/2, z+1/2; (xiii) x+1/2, y+1/2, z−1/2; (xiv) x+1/2, y+1/2, z+1/2.

(HRPD44769_phase_5)

Crystal data

Al	a = 3.9563 (19) Å
Mr = 26.98	V = 61.92 (9) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
AL1	0.0	0.0	0.0	0.12346*

Geometric parameters (Å, º)

AL1—AL1^i	2.7975 (10)	AL1—AL1^vii	2.7975 (10)
AL1—AL1^ii	2.7975 (10)	AL1—AL1^viii	2.7975 (10)
AL1—AL1^iii	2.7975 (10)	AL1—AL1^ix	2.7975 (14)
AL1—AL1^iv	2.7975 (10)	AL1—AL1^x	2.7975 (14)
AL1—AL1^v	2.7975 (10)	AL1—AL1^xi	2.7975 (14)
AL1—AL1^vi	2.7975 (10)	AL1—AL1^xii	2.7975 (14)
AL1^i—AL1—AL1^ii	90.00 (4)	AL1^iv—AL1—AL1^viii	60.00 (2)
AL1^i—AL1—AL1^iii	90.00 (4)	AL1^iv—AL1—AL1^ix	120.000 (11)
AL1^i—AL1—AL1^iv	180.0	AL1^iv—AL1—AL1^x	60.000 (11)
AL1^i—AL1—AL1^v	60.00 (2)	AL1^iv—AL1—AL1^xi	120.000 (11)
AL1^i—AL1—AL1^vi	120.00 (2)	AL1^iv—AL1—AL1^xii	60.000 (11)
AL1^i—AL1—AL1^vii	60.00 (2)	AL1^v—AL1—AL1^vi	90.00 (4)
AL1^i—AL1—AL1^viii	120.00 (2)	AL1^v—AL1—AL1^vii	90.00 (4)
AL1^i—AL1—AL1^ix	60.000 (11)	AL1^v—AL1—AL1^viii	180.0
AL1^i—AL1—AL1^x	120.000 (11)	AL1^v—AL1—AL1^ix	60.000 (11)
AL1^i—AL1—AL1^xi	60.000 (11)	AL1^v—AL1—AL1^x	60.000 (11)
AL1^i—AL1—AL1^xii	120.000 (11)	AL1^v—AL1—AL1^xi	120.000 (11)
AL1^ii—AL1—AL1^iii	180.0	AL1^v—AL1—AL1^xii	120.000 (11)
AL1^ii—AL1—AL1^iv	90.00 (4)	AL1^vi—AL1—AL1^vii	180.0
AL1^ii—AL1—AL1^v	120.00 (2)	AL1^vi—AL1—AL1^viii	90.00 (4)
AL1^ii—AL1—AL1^vi	60.00 (2)	AL1^vi—AL1—AL1^ix	60.000 (11)
AL1^ii—AL1—AL1^vii	120.00 (2)	AL1^vi—AL1—AL1^x	60.000 (11)
AL1^ii—AL1—AL1^viii	60.00 (2)	AL1^vi—AL1—AL1^xi	120.000 (11)
AL1^ii—AL1—AL1^ix	60.000 (11)	AL1^vi—AL1—AL1^xii	120.000 (11)
AL1^ii—AL1—AL1^x	120.000 (11)	AL1^vii—AL1—AL1^viii	90.00 (4)
AL1^ii—AL1—AL1^xi	60.000 (11)	AL1^vii—AL1—AL1^ix	120.000 (11)
AL1^ii—AL1—AL1^xii	120.000 (11)	AL1^vii—AL1—AL1^x	120.000 (11)
AL1^iii—AL1—AL1^iv	90.00 (4)	AL1^vii—AL1—AL1^xi	60.000 (11)
AL1^iii—AL1—AL1^v	60.00 (2)	AL1^vii—AL1—AL1^xii	60.000 (11)
AL1^iii—AL1—AL1^vi	120.00 (2)	AL1^viii—AL1—AL1^ix	120.000 (11)
AL1^iii—AL1—AL1^vii	60.00 (2)	AL1^viii—AL1—AL1^x	120.000 (11)
AL1^iii—AL1—AL1^viii	120.00 (2)	AL1^viii—AL1—AL1^xi	60.000 (11)
AL1^iii—AL1—AL1^ix	120.000 (11)	AL1^viii—AL1—AL1^xii	60.000 (11)
AL1^iii—AL1—AL1^x	60.000 (11)	AL1^ix—AL1—AL1^x	90.0
AL1^iii—AL1—AL1^xi	120.000 (11)	AL1^ix—AL1—AL1^xi	90.0
AL1^iii—AL1—AL1^xii	60.000 (11)	AL1^ix—AL1—AL1^xii	180.0
AL1^iv—AL1—AL1^v	120.00 (2)	AL1^x—AL1—AL1^xi	180.0
AL1^iv—AL1—AL1^vi	60.00 (2)	AL1^x—AL1—AL1^xii	90.0
AL1^iv—AL1—AL1^vii	120.00 (2)	AL1^xi—AL1—AL1^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

 

(HRPD44799_phase_1)

Crystal data

CaO3Pt	b = 9.91885 (5) Å
Mr = 283.17	c = 7.35054 (3) Å
Orthorhombic, Cmcm	V = 227.95 (1) Å^3
a = 3.126494 (14) Å	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.25122 (18)	0.25	0.0062 (3)*
PT2	0.0	0.0	0.0	0.0023 (2)*
O1	0.5	0.41818 (15)	0.25	0.0043 (3)*
O2	0.5	0.12860 (11)	0.04872 (13)	0.0050 (2)*

Geometric parameters (Å, º)

CA1—CA1^i	3.1265 (1)	PT2—CA1^xiv	3.4511 (13)
CA1—CA1^ii	3.1265 (1)	PT2—CA1^xv	3.4511 (13)
CA1—CA1^iii	3.9940 (1)	PT2—CA1^iii	3.4511 (13)
CA1—CA1^iv	3.9940 (1)	PT2—CA1^v	3.4511 (13)
CA1—CA1^v	3.9940 (1)	PT2—PT2^i	3.1265 (1)
CA1—CA1^vi	3.9940 (1)	PT2—PT2^ii	3.1265 (1)
CA1—PT2	3.0961 (14)	PT2—O1^xiv	2.0089 (6)
CA1—PT2^vii	3.0961 (14)	PT2—O1^iii	2.0089 (6)
CA1—PT2^viii	3.4511 (13)	PT2—O2^i	2.0491 (7)
CA1—PT2^ix	3.4511 (13)	PT2—O2	2.0491 (7)
CA1—PT2^iv	3.4511 (13)	PT2—O2^xvi	2.0491 (7)
CA1—PT2^vi	3.4511 (13)	PT2—O2^xvii	2.0491 (7)
CA1—O1^i	2.2773 (16)	O1—CA1	2.2773 (16)
CA1—O1	2.2773 (16)	O1—CA1^ii	2.2773 (16)
CA1—O2^i	2.4722 (12)	O1—PT2^ix	2.0089 (6)
CA1—O2	2.4722 (12)	O1—PT2^vi	2.0089 (6)
CA1—O2^x	2.4722 (12)	O2—CA1	2.4722 (12)
CA1—O2^xi	2.4722 (12)	O2—CA1^ii	2.4722 (12)
CA1—O2^iv	2.4985 (13)	O2—CA1^v	2.4985 (13)
CA1—O2^xii	2.4985 (13)	O2—PT2	2.0491 (7)
PT2—CA1	3.0961 (14)	O2—PT2^ii	2.0491 (7)
PT2—CA1^xiii	3.0961 (14)
CA1^i—CA1—CA1^ii	180.0	O2^i—CA1—O2^xii	73.07 (3)
CA1^i—CA1—PT2	90.0	O2—CA1—O2^xviii	121.06 (9)
CA1^i—CA1—PT2^vii	90.0	O2—CA1—O2^xix	73.52 (5)
CA1^i—CA1—O1^i	46.65 (4)	O2—CA1—O2^iv	139.523 (19)
CA1^i—CA1—O1	133.35 (4)	O2—CA1—O2^xii	73.07 (3)
CA1^i—CA1—O2^i	50.78 (2)	O2^xviii—CA1—O2^xix	78.44 (5)
CA1^i—CA1—O2	129.22 (2)	O2^xviii—CA1—O2^iv	73.07 (3)
CA1^i—CA1—O2^xviii	50.78 (2)	O2^xviii—CA1—O2^xii	139.523 (19)
CA1^i—CA1—O2^xix	129.22 (2)	O2^xix—CA1—O2^iv	73.07 (3)
CA1^i—CA1—O2^iv	90.0	O2^xix—CA1—O2^xii	139.523 (19)
CA1^i—CA1—O2^xii	90.0	O2^iv—CA1—O2^xii	123.01 (8)
CA1^ii—CA1—PT2	90.0	CA1—PT2—CA1^xiii	180.0
CA1^ii—CA1—PT2^vii	90.0	CA1—PT2—O1^xiv	77.42 (4)
CA1^ii—CA1—O1^i	133.35 (4)	CA1—PT2—O1^iii	102.58 (4)
CA1^ii—CA1—O1	46.65 (4)	CA1—PT2—O2^i	52.79 (2)
CA1^ii—CA1—O2^i	129.22 (2)	CA1—PT2—O2	52.79 (2)
CA1^ii—CA1—O2	50.78 (2)	CA1—PT2—O2^xvi	127.21 (2)
CA1^ii—CA1—O2^xviii	129.22 (2)	CA1—PT2—O2^xvii	127.21 (2)
CA1^ii—CA1—O2^xix	50.78 (2)	CA1^xiii—PT2—O1^xiv	102.58 (4)
CA1^ii—CA1—O2^iv	90.0	CA1^xiii—PT2—O1^iii	77.42 (4)
CA1^ii—CA1—O2^xii	90.0	CA1^xiii—PT2—O2^i	127.21 (2)
PT2—CA1—PT2^vii	72.82 (4)	CA1^xiii—PT2—O2	127.21 (2)
PT2—CA1—O1^i	125.82 (2)	CA1^xiii—PT2—O2^xvi	52.79 (2)
PT2—CA1—O1	125.82 (2)	CA1^xiii—PT2—O2^xvii	52.79 (2)
PT2—CA1—O2^i	41.31 (3)	O1^xiv—PT2—O1^iii	180.0
PT2—CA1—O2	41.31 (3)	O1^xiv—PT2—O2^i	95.26 (3)
PT2—CA1—O2^xviii	87.66 (6)	O1^xiv—PT2—O2	95.26 (3)
PT2—CA1—O2^xix	87.66 (6)	O1^xiv—PT2—O2^xvi	84.75 (3)
PT2—CA1—O2^iv	154.90 (6)	O1^xiv—PT2—O2^xvii	84.75 (3)
PT2—CA1—O2^xii	82.09 (3)	O1^iii—PT2—O2^i	84.75 (3)
PT2^vii—CA1—O1^i	125.82 (2)	O1^iii—PT2—O2	84.75 (3)
PT2^vii—CA1—O1	125.82 (2)	O1^iii—PT2—O2^xvi	95.26 (3)
PT2^vii—CA1—O2^i	87.66 (6)	O1^iii—PT2—O2^xvii	95.26 (3)
PT2^vii—CA1—O2	87.66 (6)	O2^i—PT2—O2	99.44 (5)
PT2^vii—CA1—O2^xviii	41.31 (3)	O2^i—PT2—O2^xvi	80.56 (5)
PT2^vii—CA1—O2^xix	41.31 (3)	O2^i—PT2—O2^xvii	180.0
PT2^vii—CA1—O2^iv	82.09 (3)	O2—PT2—O2^xvi	180.0
PT2^vii—CA1—O2^xii	154.90 (6)	O2—PT2—O2^xvii	80.56 (5)
O1^i—CA1—O1	86.70 (8)	O2^xvi—PT2—O2^xvii	99.44 (5)
O1^i—CA1—O2^i	85.63 (3)	CA1—O1—CA1^ii	86.70 (8)
O1^i—CA1—O2	142.35 (4)	CA1—O1—PT2^ix	107.08 (2)
O1^i—CA1—O2^xviii	85.63 (3)	CA1—O1—PT2^vi	107.08 (2)
O1^i—CA1—O2^xix	142.35 (4)	CA1^ii—O1—PT2^ix	107.08 (2)
O1^i—CA1—O2^iv	69.70 (4)	CA1^ii—O1—PT2^vi	107.08 (2)
O1^i—CA1—O2^xii	69.70 (4)	PT2^ix—O1—PT2^vi	132.34 (8)
O1—CA1—O2^i	142.35 (4)	CA1—O2—CA1^ii	78.44 (5)
O1—CA1—O2	85.63 (3)	CA1—O2—CA1^v	106.93 (3)
O1—CA1—O2^xviii	142.35 (4)	CA1—O2—PT2	85.90 (3)
O1—CA1—O2^xix	85.63 (3)	CA1—O2—PT2^ii	153.28 (5)
O1—CA1—O2^iv	69.70 (4)	CA1^ii—O2—CA1^v	106.93 (3)
O1—CA1—O2^xii	69.70 (4)	CA1^ii—O2—PT2	153.28 (5)
O2^i—CA1—O2	78.44 (5)	CA1^ii—O2—PT2^ii	85.90 (3)
O2^i—CA1—O2^xviii	73.52 (5)	CA1^v—O2—PT2	98.24 (4)
O2^i—CA1—O2^xix	121.06 (9)	CA1^v—O2—PT2^ii	98.24 (4)
O2^i—CA1—O2^iv	139.523 (19)	PT2—O2—PT2^ii	99.44 (5)

Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x, −y, z+1/2; (viii) x−1/2, y+1/2, z; (ix) x+1/2, y+1/2, z; (x) −x, y, −z+1/2; (xi) −x+1, y, −z+1/2; (xii) −x−1/2, −y−1/2, −z; (xiii) x, −y, z−1/2; (xiv) x−1/2, y−1/2, z; (xv) x+1/2, y−1/2, z; (xvi) −x, −y, −z; (xvii) −x+1, −y, −z; (xviii) −x−1, y−1, −z+3/2; (xix) −x, y−1, −z+3/2.

(HRPD44799_phase_2)

Crystal data

CaO4Pt3	a = 5.70590 (13) Å
Mr = 689.35	V = 185.77 (1) Å^3
Cubic, Pm3n	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.0	0.034 (5)*
PT2	0.25	0.5	0.0	0.0019 (9)*
O3	0.25	0.25	0.25	0.0018 (12)*

Geometric parameters (Å, º)

CA1—PT2^i	3.1897 (1)	CA1—O3^vii	2.4707 (1)
CA1—PT2	3.1897 (1)	CA1—O3^xvii	2.4707 (1)
CA1—PT2^ii	3.1897 (1)	PT2—CA1	3.1897 (1)
CA1—PT2^iii	3.1897 (1)	PT2—CA1^xviii	3.1897 (1)
CA1—PT2^iv	3.1897 (1)	PT2—CA1^xix	3.1897 (1)
CA1—PT2^v	3.1897 (1)	PT2—CA1^xx	3.1897 (1)
CA1—PT2^vi	3.1897 (1)	PT2—PT2^ix	2.8530 (1)
CA1—PT2^vii	3.1897 (1)	PT2—PT2^xxi	2.8530 (1)
CA1—PT2^viii	3.1897 (1)	PT2—O3	2.0173 (1)
CA1—PT2^ix	3.1897 (1)	PT2—O3^xii	2.0173 (1)
CA1—PT2^x	3.1897 (1)	PT2—O3^xxii	2.0173 (1)
CA1—PT2^xi	3.1897 (1)	PT2—O3^xxiii	2.0173 (1)
CA1—O3	2.4707 (1)	O3—CA1	2.4707 (1)
CA1—O3^xii	2.4707 (1)	O3—CA1^xx	2.4707 (1)
CA1—O3^xiii	2.4707 (1)	O3—PT2	2.0173 (1)
CA1—O3^xiv	2.4707 (1)	O3—PT2^iii	2.0173 (1)
CA1—O3^xv	2.4707 (1)	O3—PT2^v	2.0173 (1)
CA1—O3^xvi	2.4707 (1)
PT2^i—CA1—PT2	126.8699	PT2^vii—CA1—PT2^x	66.4218 (8)
PT2^i—CA1—PT2^ii	113.5782 (7)	PT2^vii—CA1—PT2^xi	113.5782 (8)
PT2^i—CA1—PT2^iii	113.5782 (7)	PT2^vii—CA1—O3	75.0368 (13)
PT2^i—CA1—PT2^iv	113.5782 (2)	PT2^vii—CA1—O3^xii	39.2315 (3)
PT2^i—CA1—PT2^v	66.4218 (2)	PT2^vii—CA1—O3^xiii	140.7685 (3)
PT2^i—CA1—PT2^vi	113.5782 (2)	PT2^vii—CA1—O3^xiv	75.0368 (13)
PT2^i—CA1—PT2^vii	66.4218 (2)	PT2^vii—CA1—O3^xv	104.9632 (13)
PT2^i—CA1—PT2^viii	53.1301	PT2^vii—CA1—O3^xvi	140.7685 (3)
PT2^i—CA1—PT2^ix	180.0	PT2^vii—CA1—O3^vii	39.2315 (3)
PT2^i—CA1—PT2^x	66.4218 (7)	PT2^vii—CA1—O3^xvii	104.9632 (13)
PT2^i—CA1—PT2^xi	66.4218 (7)	PT2^viii—CA1—PT2^ix	126.8699
PT2^i—CA1—O3	104.9632 (2)	PT2^viii—CA1—PT2^x	66.4218 (7)
PT2^i—CA1—O3^xii	104.9632 (2)	PT2^viii—CA1—PT2^xi	66.4218 (7)
PT2^i—CA1—O3^xiii	140.7685 (8)	PT2^viii—CA1—O3	140.7685 (8)
PT2^i—CA1—O3^xiv	39.2315 (8)	PT2^viii—CA1—O3^xii	140.7685 (8)
PT2^i—CA1—O3^xv	140.7685 (8)	PT2^viii—CA1—O3^xiii	104.9632 (2)
PT2^i—CA1—O3^xvi	75.0368 (2)	PT2^viii—CA1—O3^xiv	75.0368 (2)
PT2^i—CA1—O3^vii	39.2315 (8)	PT2^viii—CA1—O3^xv	104.9632 (2)
PT2^i—CA1—O3^xvii	75.0368 (2)	PT2^viii—CA1—O3^xvi	39.2315 (8)
PT2—CA1—PT2^ii	66.4218 (7)	PT2^viii—CA1—O3^vii	75.0368 (2)
PT2—CA1—PT2^iii	66.4218 (7)	PT2^viii—CA1—O3^xvii	39.2315 (8)
PT2—CA1—PT2^iv	113.5782 (2)	PT2^ix—CA1—PT2^x	113.5782 (7)
PT2—CA1—PT2^v	66.4218 (2)	PT2^ix—CA1—PT2^xi	113.5782 (7)
PT2—CA1—PT2^vi	113.5782 (2)	PT2^ix—CA1—O3	75.0368 (2)
PT2—CA1—PT2^vii	66.4218 (2)	PT2^ix—CA1—O3^xii	75.0368 (2)
PT2—CA1—PT2^viii	180.0	PT2^ix—CA1—O3^xiii	39.2315 (8)
PT2—CA1—PT2^ix	53.1301	PT2^ix—CA1—O3^xiv	140.7685 (8)
PT2—CA1—PT2^x	113.5782 (7)	PT2^ix—CA1—O3^xv	39.2315 (8)
PT2—CA1—PT2^xi	113.5782 (7)	PT2^ix—CA1—O3^xvi	104.9632 (2)
PT2—CA1—O3	39.2315 (8)	PT2^ix—CA1—O3^vii	140.7685 (8)
PT2—CA1—O3^xii	39.2315 (8)	PT2^ix—CA1—O3^xvii	104.9632 (2)
PT2—CA1—O3^xiii	75.0368 (2)	PT2^x—CA1—PT2^xi	126.8699 (15)
PT2—CA1—O3^xiv	104.9632 (2)	PT2^x—CA1—O3	140.7685 (5)
PT2—CA1—O3^xv	75.0368 (2)	PT2^x—CA1—O3^xii	75.0368 (15)
PT2—CA1—O3^xvi	140.7685 (8)	PT2^x—CA1—O3^xiii	140.7685 (5)
PT2—CA1—O3^vii	104.9632 (2)	PT2^x—CA1—O3^xiv	104.9632 (15)
PT2—CA1—O3^xvii	140.7685 (8)	PT2^x—CA1—O3^xv	75.0368 (15)
PT2^ii—CA1—PT2^iii	126.8699 (15)	PT2^x—CA1—O3^xvi	104.9632 (15)
PT2^ii—CA1—PT2^iv	113.5782 (8)	PT2^x—CA1—O3^vii	39.2315 (5)
PT2^ii—CA1—PT2^v	113.5782 (8)	PT2^x—CA1—O3^xvii	39.2315 (5)
PT2^ii—CA1—PT2^vi	66.4218 (8)	PT2^xi—CA1—O3	75.0368 (15)
PT2^ii—CA1—PT2^vii	66.4218 (8)	PT2^xi—CA1—O3^xii	140.7685 (5)
PT2^ii—CA1—PT2^viii	113.5782 (7)	PT2^xi—CA1—O3^xiii	75.0368 (15)
PT2^ii—CA1—PT2^ix	66.4218 (7)	PT2^xi—CA1—O3^xiv	39.2315 (5)
PT2^ii—CA1—PT2^x	53.1301 (15)	PT2^xi—CA1—O3^xv	140.7685 (5)
PT2^ii—CA1—PT2^xi	180.0	PT2^xi—CA1—O3^xvi	39.2315 (5)
PT2^ii—CA1—O3	104.9632 (15)	PT2^xi—CA1—O3^vii	104.9632 (15)
PT2^ii—CA1—O3^xii	39.2315 (5)	PT2^xi—CA1—O3^xvii	104.9632 (15)
PT2^ii—CA1—O3^xiii	104.9632 (15)	O3—CA1—O3^xii	70.5288 (18)
PT2^ii—CA1—O3^xiv	140.7685 (5)	O3—CA1—O3^xiii	70.5288 (9)
PT2^ii—CA1—O3^xv	39.2315 (5)	O3—CA1—O3^xiv	70.5288 (9)
PT2^ii—CA1—O3^xvi	140.7685 (5)	O3—CA1—O3^xv	109.4712 (9)
PT2^ii—CA1—O3^vii	75.0368 (15)	O3—CA1—O3^xvi	109.4712 (18)
PT2^ii—CA1—O3^xvii	75.0368 (15)	O3—CA1—O3^vii	109.4712 (9)
PT2^iii—CA1—PT2^iv	66.4218 (8)	O3—CA1—O3^xvii	180.0
PT2^iii—CA1—PT2^v	66.4218 (8)	O3^xii—CA1—O3^xiii	109.4712 (9)
PT2^iii—CA1—PT2^vi	113.5782 (8)	O3^xii—CA1—O3^xiv	109.4712 (9)
PT2^iii—CA1—PT2^vii	113.5782 (8)	O3^xii—CA1—O3^xv	70.5288 (9)
PT2^iii—CA1—PT2^viii	113.5782 (7)	O3^xii—CA1—O3^xvi	180.0
PT2^iii—CA1—PT2^ix	66.4218 (7)	O3^xii—CA1—O3^vii	70.5288 (9)
PT2^iii—CA1—PT2^x	180.0	O3^xii—CA1—O3^xvii	109.4712 (18)
PT2^iii—CA1—PT2^xi	53.1301 (15)	O3^xiii—CA1—O3^xiv	109.4712 (18)
PT2^iii—CA1—O3	39.2315 (5)	O3^xiii—CA1—O3^xv	70.5288 (18)
PT2^iii—CA1—O3^xii	104.9632 (15)	O3^xiii—CA1—O3^xvi	70.5288 (9)
PT2^iii—CA1—O3^xiii	39.2315 (5)	O3^xiii—CA1—O3^vii	180.0
PT2^iii—CA1—O3^xiv	75.0368 (15)	O3^xiii—CA1—O3^xvii	109.4712 (9)
PT2^iii—CA1—O3^xv	104.9632 (15)	O3^xiv—CA1—O3^xv	180.0
PT2^iii—CA1—O3^xvi	75.0368 (15)	O3^xiv—CA1—O3^xvi	70.5288 (9)
PT2^iii—CA1—O3^vii	140.7685 (5)	O3^xiv—CA1—O3^vii	70.5288 (18)
PT2^iii—CA1—O3^xvii	140.7685 (5)	O3^xiv—CA1—O3^xvii	109.4712 (9)
PT2^iv—CA1—PT2^v	126.8699 (15)	O3^xv—CA1—O3^xvi	109.4712 (9)
PT2^iv—CA1—PT2^vi	53.1301 (15)	O3^xv—CA1—O3^vii	109.4712 (18)
PT2^iv—CA1—PT2^vii	180.0	O3^xv—CA1—O3^xvii	70.5288 (9)
PT2^iv—CA1—PT2^viii	66.4218 (2)	O3^xvi—CA1—O3^vii	109.4712 (9)
PT2^iv—CA1—PT2^ix	66.4218 (2)	O3^xvi—CA1—O3^xvii	70.5288 (18)
PT2^iv—CA1—PT2^x	113.5782 (8)	O3^vii—CA1—O3^xvii	70.5288 (9)
PT2^iv—CA1—PT2^xi	66.4218 (8)	CA1—PT2—CA1^xviii	126.8699
PT2^iv—CA1—O3	104.9632 (13)	CA1—PT2—CA1^xix	101.5370 (3)
PT2^iv—CA1—O3^xii	140.7685 (3)	CA1—PT2—CA1^xx	101.5370 (3)
PT2^iv—CA1—O3^xiii	39.2315 (3)	CA1—PT2—O3	50.7685 (8)
PT2^iv—CA1—O3^xiv	104.9632 (13)	CA1—PT2—O3^xii	50.7685 (8)
PT2^iv—CA1—O3^xv	75.0368 (13)	CA1—PT2—O3^xxii	129.2315 (8)
PT2^iv—CA1—O3^xvi	39.2315 (3)	CA1—PT2—O3^xxiii	129.2315 (8)
PT2^iv—CA1—O3^vii	140.7685 (3)	CA1^xviii—PT2—CA1^xix	101.5370 (3)
PT2^iv—CA1—O3^xvii	75.0368 (13)	CA1^xviii—PT2—CA1^xx	101.5370 (3)
PT2^v—CA1—PT2^vi	180.0	CA1^xviii—PT2—O3	129.2315 (8)
PT2^v—CA1—PT2^vii	53.1301 (15)	CA1^xviii—PT2—O3^xii	129.2315 (8)
PT2^v—CA1—PT2^viii	113.5782 (2)	CA1^xviii—PT2—O3^xxii	50.7685 (8)
PT2^v—CA1—PT2^ix	113.5782 (2)	CA1^xviii—PT2—O3^xxiii	50.7685 (8)
PT2^v—CA1—PT2^x	113.5782 (8)	CA1^xix—PT2—CA1^xx	126.8699 (15)
PT2^v—CA1—PT2^xi	66.4218 (8)	CA1^xix—PT2—O3	129.2315 (11)
PT2^v—CA1—O3	39.2315 (3)	CA1^xix—PT2—O3^xii	50.7685 (11)
PT2^v—CA1—O3^xii	75.0368 (13)	CA1^xix—PT2—O3^xxii	129.2315 (11)
PT2^v—CA1—O3^xiii	104.9632 (13)	CA1^xix—PT2—O3^xxiii	50.7685 (11)
PT2^v—CA1—O3^xiv	39.2315 (3)	CA1^xx—PT2—O3	50.7685 (11)
PT2^v—CA1—O3^xv	140.7685 (3)	CA1^xx—PT2—O3^xii	129.2315 (11)
PT2^v—CA1—O3^xvi	104.9632 (13)	CA1^xx—PT2—O3^xxii	50.7685 (11)
PT2^v—CA1—O3^vii	75.0368 (13)	CA1^xx—PT2—O3^xxiii	129.2315 (11)
PT2^v—CA1—O3^xvii	140.7685 (3)	O3—PT2—O3^xii	90.0000 (19)
PT2^vi—CA1—PT2^vii	126.8699 (15)	O3—PT2—O3^xxii	90.0000 (19)
PT2^vi—CA1—PT2^viii	66.4218 (2)	O3—PT2—O3^xxiii	180.0
PT2^vi—CA1—PT2^ix	66.4218 (2)	O3^xii—PT2—O3^xxii	180.0
PT2^vi—CA1—PT2^x	66.4218 (8)	O3^xii—PT2—O3^xxiii	90.0000 (19)
PT2^vi—CA1—PT2^xi	113.5782 (8)	O3^xxii—PT2—O3^xxiii	90.0000 (19)
PT2^vi—CA1—O3	140.7685 (3)	CA1—O3—CA1^xx	180.0
PT2^vi—CA1—O3^xii	104.9632 (13)	CA1—O3—PT2	90.0000 (16)
PT2^vi—CA1—O3^xiii	75.0368 (13)	CA1—O3—PT2^iii	90.0000 (16)
PT2^vi—CA1—O3^xiv	140.7685 (3)	CA1—O3—PT2^v	90.0
PT2^vi—CA1—O3^xv	39.2315 (3)	CA1^xx—O3—PT2	90.0000 (16)
PT2^vi—CA1—O3^xvi	75.0368 (13)	CA1^xx—O3—PT2^iii	90.0000 (16)
PT2^vi—CA1—O3^vii	104.9632 (13)	CA1^xx—O3—PT2^v	90.0
PT2^vi—CA1—O3^xvii	39.2315 (3)	PT2—O3—PT2^iii	120.0000 (11)
PT2^vii—CA1—PT2^viii	113.5782 (2)	PT2—O3—PT2^v	120.0000 (5)
PT2^vii—CA1—PT2^ix	113.5782 (2)	PT2^iii—O3—PT2^v	120.0000 (5)

Symmetry codes: (i) x, y−1, z; (ii) z, x, y−1; (iii) z, x, y; (iv) y−1, z, x; (v) y, z, x; (vi) y−1, −z, −x; (vii) y, −z, −x; (viii) −x, y−1, −z; (ix) −x, y, −z; (x) −z, −x, y−1; (xi) −z, −x, y; (xii) x, y, −z; (xiii) −z, x, y; (xiv) y, −z, x; (xv) −z, x, −y; (xvi) −y, −z, x; (xvii) y−1/2, x−1/2, z−1/2; (xviii) x, y+1, z; (xix) y+1/2, x+1/2, z−1/2; (xx) y+1/2, x+1/2, z+1/2; (xxi) −x+1, y, −z; (xxii) y, −z+1, x; (xxiii) y, −z+1, −x.

(HRPD44799_phase_3)

Crystal data

CaH2O2	c = 4.9066 (12) Å
Mr = 74.09	V = 54.68 (2) Å^3
Trigonal, P3m1	Z = 1
a = 3.5872 (10) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.5	0.13 (3)*
O2	0.33333	0.66667	0.233	0.019 (4)*
H3	0.33333	0.66667	0.395	0.034 (8)*

Geometric parameters (Å, º)

CA1—CA1^i	3.5872 (10)	CA1—H3^iii	2.1342 (5)
CA1—CA1^ii	3.5872 (10)	CA1—H3	2.1342 (5)
CA1—CA1^iii	3.5872 (10)	CA1—H3^vii	2.1342 (5)
CA1—CA1^iv	3.5872 (10)	CA1—H3^viii	2.1342 (5)
CA1—CA1^v	3.5872 (10)	CA1—H3^ix	2.1342 (5)
CA1—CA1^vi	3.5872 (10)	O2—CA1	2.4506 (5)
CA1—O2^i	2.4506 (5)	O2—CA1^iv	2.4506 (5)
CA1—O2^iii	2.4506 (5)	O2—CA1^vi	2.4506 (5)
CA1—O2	2.4506 (5)	O2—H3	0.7949 (2)
CA1—O2^vii	2.4506 (5)	H3—CA1	2.1342 (5)
CA1—O2^viii	2.4506 (5)	H3—CA1^iv	2.1342 (5)
CA1—O2^ix	2.4506 (5)	H3—CA1^vi	2.1342 (5)
CA1—H3^i	2.1342 (5)	H3—O2	0.7949 (2)
CA1^i—CA1—CA1^ii	60.0	CA1^vi—CA1—H3	32.8163 (19)
CA1^i—CA1—CA1^iii	60.0	CA1^vi—CA1—H3^vii	147.1837 (19)
CA1^i—CA1—CA1^iv	120.0	CA1^vi—CA1—H3^viii	90.0
CA1^i—CA1—CA1^v	120.0	CA1^vi—CA1—H3^ix	32.8163 (19)
CA1^i—CA1—CA1^vi	180.0	O2^i—CA1—O2^iii	94.091 (13)
CA1^i—CA1—O2^i	42.955 (6)	O2^i—CA1—O2	94.090 (13)
CA1^i—CA1—O2^iii	90.0	O2^i—CA1—O2^vii	85.910 (13)
CA1^i—CA1—O2	137.045 (6)	O2^i—CA1—O2^viii	85.909 (13)
CA1^i—CA1—O2^vii	42.955 (6)	O2^i—CA1—O2^ix	180.0
CA1^i—CA1—O2^viii	90.0	O2^i—CA1—H3^i	18.346 (5)
CA1^i—CA1—O2^ix	137.045 (6)	O2^i—CA1—H3^iii	106.321 (8)
CA1^i—CA1—H3^i	32.8163 (19)	O2^i—CA1—H3	106.321 (8)
CA1^i—CA1—H3^iii	90.0	O2^i—CA1—H3^vii	73.679 (8)
CA1^i—CA1—H3	147.1837 (19)	O2^i—CA1—H3^viii	73.679 (8)
CA1^i—CA1—H3^vii	32.8163 (19)	O2^i—CA1—H3^ix	161.654 (5)
CA1^i—CA1—H3^viii	90.0	O2^iii—CA1—O2	94.091 (13)
CA1^i—CA1—H3^ix	147.1837 (19)	O2^iii—CA1—O2^vii	85.909 (13)
CA1^ii—CA1—CA1^iii	120.0	O2^iii—CA1—O2^viii	180.0
CA1^ii—CA1—CA1^iv	60.0	O2^iii—CA1—O2^ix	85.909 (13)
CA1^ii—CA1—CA1^v	180.0	O2^iii—CA1—H3^i	106.321 (8)
CA1^ii—CA1—CA1^vi	120.0	O2^iii—CA1—H3^iii	18.346 (5)
CA1^ii—CA1—O2^i	42.955 (6)	O2^iii—CA1—H3	106.321 (8)
CA1^ii—CA1—O2^iii	137.045 (6)	O2^iii—CA1—H3^vii	73.679 (8)
CA1^ii—CA1—O2	90.0	O2^iii—CA1—H3^viii	161.654 (5)
CA1^ii—CA1—O2^vii	90.0	O2^iii—CA1—H3^ix	73.679 (8)
CA1^ii—CA1—O2^viii	42.955 (6)	O2—CA1—O2^vii	180.0
CA1^ii—CA1—O2^ix	137.045 (6)	O2—CA1—O2^viii	85.909 (13)
CA1^ii—CA1—H3^i	32.8162 (19)	O2—CA1—O2^ix	85.910 (13)
CA1^ii—CA1—H3^iii	147.1838 (19)	O2—CA1—H3^i	106.321 (8)
CA1^ii—CA1—H3	89.9999	O2—CA1—H3^iii	106.321 (8)
CA1^ii—CA1—H3^vii	90.0001	O2—CA1—H3	18.346 (5)
CA1^ii—CA1—H3^viii	32.8162 (19)	O2—CA1—H3^vii	161.654 (5)
CA1^ii—CA1—H3^ix	147.1838 (19)	O2—CA1—H3^viii	73.679 (8)
CA1^iii—CA1—CA1^iv	180.0	O2—CA1—H3^ix	73.679 (8)
CA1^iii—CA1—CA1^v	60.0	O2^vii—CA1—O2^viii	94.091 (13)
CA1^iii—CA1—CA1^vi	120.0	O2^vii—CA1—O2^ix	94.090 (13)
CA1^iii—CA1—O2^i	90.0	O2^vii—CA1—H3^i	73.679 (8)
CA1^iii—CA1—O2^iii	42.955 (6)	O2^vii—CA1—H3^iii	73.679 (8)
CA1^iii—CA1—O2	137.045 (6)	O2^vii—CA1—H3	161.654 (5)
CA1^iii—CA1—O2^vii	42.955 (6)	O2^vii—CA1—H3^vii	18.346 (5)
CA1^iii—CA1—O2^viii	137.045 (6)	O2^vii—CA1—H3^viii	106.321 (8)
CA1^iii—CA1—O2^ix	90.0	O2^vii—CA1—H3^ix	106.321 (8)
CA1^iii—CA1—H3^i	90.0	O2^viii—CA1—O2^ix	94.091 (13)
CA1^iii—CA1—H3^iii	32.8162 (19)	O2^viii—CA1—H3^i	73.679 (8)
CA1^iii—CA1—H3	147.1838 (19)	O2^viii—CA1—H3^iii	161.654 (5)
CA1^iii—CA1—H3^vii	32.8162 (19)	O2^viii—CA1—H3	73.679 (8)
CA1^iii—CA1—H3^viii	147.1838 (19)	O2^viii—CA1—H3^vii	106.321 (8)
CA1^iii—CA1—H3^ix	90.0	O2^viii—CA1—H3^viii	18.346 (5)
CA1^iv—CA1—CA1^v	120.0	O2^viii—CA1—H3^ix	106.321 (8)
CA1^iv—CA1—CA1^vi	60.0	O2^ix—CA1—H3^i	161.654 (5)
CA1^iv—CA1—O2^i	90.0	O2^ix—CA1—H3^iii	73.679 (8)
CA1^iv—CA1—O2^iii	137.045 (6)	O2^ix—CA1—H3	73.679 (8)
CA1^iv—CA1—O2	42.955 (6)	O2^ix—CA1—H3^vii	106.321 (8)
CA1^iv—CA1—O2^vii	137.045 (6)	O2^ix—CA1—H3^viii	106.321 (8)
CA1^iv—CA1—O2^viii	42.955 (6)	O2^ix—CA1—H3^ix	18.346 (5)
CA1^iv—CA1—O2^ix	90.0	H3^i—CA1—H3^iii	114.368 (4)
CA1^iv—CA1—H3^i	90.0	H3^i—CA1—H3	114.368 (4)
CA1^iv—CA1—H3^iii	147.1838 (19)	H3^i—CA1—H3^vii	65.632 (4)
CA1^iv—CA1—H3	32.8162 (19)	H3^i—CA1—H3^viii	65.632 (4)
CA1^iv—CA1—H3^vii	147.1838 (19)	H3^i—CA1—H3^ix	180.0
CA1^iv—CA1—H3^viii	32.8162 (19)	H3^iii—CA1—H3	114.368 (4)
CA1^iv—CA1—H3^ix	90.0	H3^iii—CA1—H3^vii	65.632 (4)
CA1^v—CA1—CA1^vi	60.0	H3^iii—CA1—H3^viii	180.0
CA1^v—CA1—O2^i	137.045 (6)	H3^iii—CA1—H3^ix	65.632 (4)
CA1^v—CA1—O2^iii	42.955 (6)	H3—CA1—H3^vii	180.0
CA1^v—CA1—O2	90.0	H3—CA1—H3^viii	65.632 (4)
CA1^v—CA1—O2^vii	90.0	H3—CA1—H3^ix	65.632 (4)
CA1^v—CA1—O2^viii	137.045 (6)	H3^vii—CA1—H3^viii	114.368 (4)
CA1^v—CA1—O2^ix	42.955 (6)	H3^vii—CA1—H3^ix	114.368 (4)
CA1^v—CA1—H3^i	147.1838 (19)	H3^viii—CA1—H3^ix	114.368 (4)
CA1^v—CA1—H3^iii	32.8162 (19)	CA1—O2—CA1^iv	94.091 (13)
CA1^v—CA1—H3	90.0001	CA1—O2—CA1^vi	94.090 (13)
CA1^v—CA1—H3^vii	90.0	CA1—O2—H3	57.685 (9)
CA1^v—CA1—H3^viii	147.1838 (19)	CA1^iv—O2—CA1^vi	94.091 (13)
CA1^v—CA1—H3^ix	32.8162 (19)	CA1^iv—O2—H3	57.684 (9)
CA1^vi—CA1—O2^i	137.045 (6)	CA1^vi—O2—H3	57.685 (9)
CA1^vi—CA1—O2^iii	90.0	CA1—H3—CA1^iv	114.368 (4)
CA1^vi—CA1—O2	42.955 (6)	CA1—H3—CA1^vi	114.368 (4)
CA1^vi—CA1—O2^vii	137.045 (6)	CA1—H3—O2	103.969 (5)
CA1^vi—CA1—O2^viii	90.0	CA1^iv—H3—CA1^vi	114.368 (4)
CA1^vi—CA1—O2^ix	42.955 (6)	CA1^iv—H3—O2	103.969 (5)
CA1^vi—CA1—H3^i	147.1837 (19)	CA1^vi—H3—O2	103.969 (5)
CA1^vi—CA1—H3^iii	90.0

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x+1, y+1, z; (vii) −x, −y, −z+1; (viii) −x, −y+1, −z+1; (ix) −x+1, −y+1, −z+1.

(HRPD44799_phase_4)

Crystal data

V	a = 3.02356 (19) Å
Mr = 50.94	V = 27.64 (1) Å^3
Cubic, Im3m	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
V1	0.0	0.0	0.0	0.01*

Geometric parameters (Å, º)

V1—V1^i	3.0236 (2)	V1—V1^viii	2.6185 (1)
V1—V1^ii	3.0236 (2)	V1—V1^ix	2.6185 (1)
V1—V1^iii	3.0236 (2)	V1—V1^x	2.6185 (1)
V1—V1^iv	3.0236 (2)	V1—V1^xi	2.6185 (1)
V1—V1^v	3.0236 (2)	V1—V1^xii	2.6185 (1)
V1—V1^vi	3.0236 (2)	V1—V1^xiii	2.6185 (1)
V1—V1^vii	2.6185 (1)	V1—V1^xiv	2.6185 (1)
V1^vii—V1—V1^viii	70.529 (5)	V1^ix—V1—V1^xi	109.471 (5)
V1^vii—V1—V1^ix	70.529 (2)	V1^ix—V1—V1^xii	180.0
V1^vii—V1—V1^x	109.471 (2)	V1^ix—V1—V1^xiii	70.529 (2)
V1^vii—V1—V1^xi	70.529 (2)	V1^ix—V1—V1^xiv	109.471 (2)
V1^vii—V1—V1^xii	109.471 (2)	V1^x—V1—V1^xi	180.0
V1^vii—V1—V1^xiii	109.471 (5)	V1^x—V1—V1^xii	109.471 (5)
V1^vii—V1—V1^xiv	180.0	V1^x—V1—V1^xiii	109.471 (2)
V1^viii—V1—V1^ix	109.471 (2)	V1^x—V1—V1^xiv	70.529 (2)
V1^viii—V1—V1^x	70.529 (2)	V1^xi—V1—V1^xii	70.529 (5)
V1^viii—V1—V1^xi	109.471 (2)	V1^xi—V1—V1^xiii	70.529 (2)
V1^viii—V1—V1^xii	70.529 (2)	V1^xi—V1—V1^xiv	109.471 (2)
V1^viii—V1—V1^xiii	180.0	V1^xii—V1—V1^xiii	109.471 (2)
V1^viii—V1—V1^xiv	109.471 (5)	V1^xii—V1—V1^xiv	70.529 (2)
V1^ix—V1—V1^x	70.529 (5)	V1^xiii—V1—V1^xiv	70.529 (5)

Symmetry codes: (i) x−1, y, z; (ii) x, y−1, z; (iii) x, y, z−1; (iv) x, y, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x−1/2, y−1/2, z−1/2; (viii) x−1/2, y−1/2, z+1/2; (ix) x−1/2, y+1/2, z−1/2; (x) x−1/2, y+1/2, z+1/2; (xi) x+1/2, y−1/2, z−1/2; (xii) x+1/2, y−1/2, z+1/2; (xiii) x+1/2, y+1/2, z−1/2; (xiv) x+1/2, y+1/2, z+1/2.

(HRPD44799_phase_5)

Crystal data

Al	a = 4.0421 (10) Å
Mr = 26.98	V = 66.04 (5) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
AL1	0.0	0.0	0.0	0.031 (14)*

Geometric parameters (Å, º)

AL1—AL1^i	2.8582 (5)	AL1—AL1^vii	2.8582 (5)
AL1—AL1^ii	2.8582 (5)	AL1—AL1^viii	2.8582 (5)
AL1—AL1^iii	2.8582 (5)	AL1—AL1^ix	2.8582 (7)
AL1—AL1^iv	2.8582 (5)	AL1—AL1^x	2.8582 (7)
AL1—AL1^v	2.8582 (5)	AL1—AL1^xi	2.8582 (7)
AL1—AL1^vi	2.8582 (5)	AL1—AL1^xii	2.8582 (7)
AL1^i—AL1—AL1^ii	90.000 (19)	AL1^iv—AL1—AL1^viii	60.000 (11)
AL1^i—AL1—AL1^iii	90.000 (19)	AL1^iv—AL1—AL1^ix	120.000 (5)
AL1^i—AL1—AL1^iv	180.0	AL1^iv—AL1—AL1^x	60.000 (5)
AL1^i—AL1—AL1^v	60.000 (11)	AL1^iv—AL1—AL1^xi	120.000 (5)
AL1^i—AL1—AL1^vi	120.000 (11)	AL1^iv—AL1—AL1^xii	60.000 (5)
AL1^i—AL1—AL1^vii	60.000 (11)	AL1^v—AL1—AL1^vi	90.000 (19)
AL1^i—AL1—AL1^viii	120.000 (11)	AL1^v—AL1—AL1^vii	90.000 (19)
AL1^i—AL1—AL1^ix	60.000 (5)	AL1^v—AL1—AL1^viii	180.0
AL1^i—AL1—AL1^x	120.000 (5)	AL1^v—AL1—AL1^ix	60.000 (5)
AL1^i—AL1—AL1^xi	60.000 (5)	AL1^v—AL1—AL1^x	60.000 (5)
AL1^i—AL1—AL1^xii	120.000 (5)	AL1^v—AL1—AL1^xi	120.000 (5)
AL1^ii—AL1—AL1^iii	180.0	AL1^v—AL1—AL1^xii	120.000 (5)
AL1^ii—AL1—AL1^iv	90.000 (19)	AL1^vi—AL1—AL1^vii	180.0
AL1^ii—AL1—AL1^v	120.000 (11)	AL1^vi—AL1—AL1^viii	90.000 (19)
AL1^ii—AL1—AL1^vi	60.000 (11)	AL1^vi—AL1—AL1^ix	60.000 (5)
AL1^ii—AL1—AL1^vii	120.000 (11)	AL1^vi—AL1—AL1^x	60.000 (5)
AL1^ii—AL1—AL1^viii	60.000 (11)	AL1^vi—AL1—AL1^xi	120.000 (5)
AL1^ii—AL1—AL1^ix	60.000 (5)	AL1^vi—AL1—AL1^xii	120.000 (5)
AL1^ii—AL1—AL1^x	120.000 (5)	AL1^vii—AL1—AL1^viii	90.000 (19)
AL1^ii—AL1—AL1^xi	60.000 (5)	AL1^vii—AL1—AL1^ix	120.000 (5)
AL1^ii—AL1—AL1^xii	120.000 (5)	AL1^vii—AL1—AL1^x	120.000 (5)
AL1^iii—AL1—AL1^iv	90.000 (19)	AL1^vii—AL1—AL1^xi	60.000 (5)
AL1^iii—AL1—AL1^v	60.000 (11)	AL1^vii—AL1—AL1^xii	60.000 (5)
AL1^iii—AL1—AL1^vi	120.000 (11)	AL1^viii—AL1—AL1^ix	120.000 (5)
AL1^iii—AL1—AL1^vii	60.000 (11)	AL1^viii—AL1—AL1^x	120.000 (5)
AL1^iii—AL1—AL1^viii	120.000 (11)	AL1^viii—AL1—AL1^xi	60.000 (5)
AL1^iii—AL1—AL1^ix	120.000 (5)	AL1^viii—AL1—AL1^xii	60.000 (5)
AL1^iii—AL1—AL1^x	60.000 (5)	AL1^ix—AL1—AL1^x	90.0
AL1^iii—AL1—AL1^xi	120.000 (5)	AL1^ix—AL1—AL1^xi	90.0
AL1^iii—AL1—AL1^xii	60.000 (5)	AL1^ix—AL1—AL1^xii	180.0
AL1^iv—AL1—AL1^v	120.000 (11)	AL1^x—AL1—AL1^xi	180.0
AL1^iv—AL1—AL1^vi	60.000 (11)	AL1^x—AL1—AL1^xii	90.0
AL1^iv—AL1—AL1^vii	120.000 (11)	AL1^xi—AL1—AL1^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

 

(HRPD44871_phase_1)

Crystal data

CaO3Pt	b = 9.91857 (6) Å
Mr = 283.17	c = 7.35012 (4) Å
Orthorhombic, Cmcm	V = 227.92 (1) Å^3
a = 3.126332 (18) Å	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.2513 (3)	0.25	0.0088 (5)*
PT2	0.0	0.0	0.0	0.0040 (3)*
O1	0.5	0.4181 (2)	0.25	0.0054 (4)*
O2	0.5	0.12848 (16)	0.04849 (18)	0.0070 (3)*

Geometric parameters (Å, º)

CA1—CA1^i	3.1263 (1)	PT2—CA1^xiv	3.4504 (19)
CA1—CA1^ii	3.1263 (1)	PT2—CA1^xv	3.4504 (19)
CA1—CA1^iii	3.9938 (1)	PT2—CA1^iii	3.4504 (19)
CA1—CA1^iv	3.9938 (1)	PT2—CA1^v	3.4504 (19)
CA1—CA1^v	3.9938 (1)	PT2—PT2^i	3.1263 (1)
CA1—CA1^vi	3.9938 (1)	PT2—PT2^ii	3.1263 (1)
CA1—PT2	3.097 (2)	PT2—O1^xiv	2.0092 (9)
CA1—PT2^vii	3.097 (2)	PT2—O1^iii	2.0092 (9)
CA1—PT2^viii	3.4504 (19)	PT2—O2^i	2.0480 (10)
CA1—PT2^ix	3.4504 (19)	PT2—O2	2.0480 (10)
CA1—PT2^iv	3.4504 (19)	PT2—O2^xvi	2.0480 (10)
CA1—PT2^vi	3.4504 (19)	PT2—O2^xvii	2.0480 (10)
CA1—O1^i	2.276 (2)	O1—CA1	2.276 (2)
CA1—O1	2.276 (2)	O1—CA1^ii	2.276 (2)
CA1—O2^i	2.4740 (17)	O1—PT2^ix	2.0092 (9)
CA1—O2	2.4740 (17)	O1—PT2^vi	2.0092 (9)
CA1—O2^x	2.4740 (17)	O2—CA1	2.4740 (17)
CA1—O2^xi	2.4740 (17)	O2—CA1^ii	2.4740 (17)
CA1—O2^iv	2.4971 (18)	O2—CA1^v	2.4971 (18)
CA1—O2^xii	2.4971 (18)	O2—PT2	2.0480 (10)
PT2—CA1	3.097 (2)	O2—PT2^ii	2.0480 (10)
PT2—CA1^xiii	3.097 (2)
CA1^i—CA1—CA1^ii	180.0	O2^i—CA1—O2^xii	73.09 (5)
CA1^i—CA1—PT2	90.0	O2—CA1—O2^xviii	121.01 (13)
CA1^i—CA1—PT2^vii	90.0	O2—CA1—O2^xix	73.55 (7)
CA1^i—CA1—O1^i	46.62 (6)	O2—CA1—O2^iv	139.56 (3)
CA1^i—CA1—O1	133.38 (6)	O2—CA1—O2^xii	73.09 (5)
CA1^i—CA1—O2^i	50.82 (3)	O2^xviii—CA1—O2^xix	78.37 (6)
CA1^i—CA1—O2	129.19 (3)	O2^xviii—CA1—O2^iv	73.09 (5)
CA1^i—CA1—O2^xviii	50.82 (3)	O2^xviii—CA1—O2^xii	139.56 (3)
CA1^i—CA1—O2^xix	129.19 (3)	O2^xix—CA1—O2^iv	73.09 (5)
CA1^i—CA1—O2^iv	90.0	O2^xix—CA1—O2^xii	139.56 (3)
CA1^i—CA1—O2^xii	90.0	O2^iv—CA1—O2^xii	122.95 (12)
CA1^ii—CA1—PT2	90.0	CA1—PT2—CA1^xiii	180.0
CA1^ii—CA1—PT2^vii	90.0	CA1—PT2—O1^xiv	77.46 (6)
CA1^ii—CA1—O1^i	133.38 (6)	CA1—PT2—O1^iii	102.54 (6)
CA1^ii—CA1—O1	46.62 (6)	CA1—PT2—O2^i	52.84 (3)
CA1^ii—CA1—O2^i	129.19 (3)	CA1—PT2—O2	52.84 (3)
CA1^ii—CA1—O2	50.82 (3)	CA1—PT2—O2^xvi	127.16 (3)
CA1^ii—CA1—O2^xviii	129.19 (3)	CA1—PT2—O2^xvii	127.16 (3)
CA1^ii—CA1—O2^xix	50.82 (3)	CA1^xiii—PT2—O1^xiv	102.54 (6)
CA1^ii—CA1—O2^iv	90.0	CA1^xiii—PT2—O1^iii	77.46 (6)
CA1^ii—CA1—O2^xii	90.0	CA1^xiii—PT2—O2^i	127.16 (3)
PT2—CA1—PT2^vii	72.80 (6)	CA1^xiii—PT2—O2	127.16 (3)
PT2—CA1—O1^i	125.80 (3)	CA1^xiii—PT2—O2^xvi	52.84 (3)
PT2—CA1—O1	125.80 (3)	CA1^xiii—PT2—O2^xvii	52.84 (3)
PT2—CA1—O2^i	41.28 (4)	O1^xiv—PT2—O1^iii	180.0
PT2—CA1—O2	41.28 (4)	O1^xiv—PT2—O2^i	95.31 (5)
PT2—CA1—O2^xviii	87.65 (8)	O1^xiv—PT2—O2	95.31 (5)
PT2—CA1—O2^xix	87.65 (8)	O1^xiv—PT2—O2^xvi	84.69 (5)
PT2—CA1—O2^iv	154.93 (9)	O1^xiv—PT2—O2^xvii	84.69 (5)
PT2—CA1—O2^xii	82.13 (4)	O1^iii—PT2—O2^i	84.69 (5)
PT2^vii—CA1—O1^i	125.80 (3)	O1^iii—PT2—O2	84.69 (5)
PT2^vii—CA1—O1	125.80 (3)	O1^iii—PT2—O2^xvi	95.31 (5)
PT2^vii—CA1—O2^i	87.65 (8)	O1^iii—PT2—O2^xvii	95.31 (5)
PT2^vii—CA1—O2	87.65 (8)	O2^i—PT2—O2	99.50 (7)
PT2^vii—CA1—O2^xviii	41.28 (4)	O2^i—PT2—O2^xvi	80.50 (7)
PT2^vii—CA1—O2^xix	41.28 (4)	O2^i—PT2—O2^xvii	180.0
PT2^vii—CA1—O2^iv	82.13 (4)	O2—PT2—O2^xvi	180.0
PT2^vii—CA1—O2^xii	154.93 (9)	O2—PT2—O2^xvii	80.50 (7)
O1^i—CA1—O1	86.76 (11)	O2^xvi—PT2—O2^xvii	99.50 (7)
O1^i—CA1—O2^i	85.63 (4)	CA1—O1—CA1^ii	86.76 (11)
O1^i—CA1—O2	142.35 (6)	CA1—O1—PT2^ix	107.10 (3)
O1^i—CA1—O2^xviii	85.63 (4)	CA1—O1—PT2^vi	107.10 (3)
O1^i—CA1—O2^xix	142.35 (6)	CA1^ii—O1—PT2^ix	107.10 (3)
O1^i—CA1—O2^iv	69.69 (5)	CA1^ii—O1—PT2^vi	107.10 (3)
O1^i—CA1—O2^xii	69.69 (5)	PT2^ix—O1—PT2^vi	132.28 (11)
O1—CA1—O2^i	142.35 (6)	CA1—O2—CA1^ii	78.37 (6)
O1—CA1—O2	85.63 (4)	CA1—O2—CA1^v	106.91 (5)
O1—CA1—O2^xviii	142.35 (6)	CA1—O2—PT2	85.89 (4)
O1—CA1—O2^xix	85.63 (4)	CA1—O2—PT2^ii	153.22 (7)
O1—CA1—O2^iv	69.69 (5)	CA1^ii—O2—CA1^v	106.91 (5)
O1—CA1—O2^xii	69.69 (5)	CA1^ii—O2—PT2	153.22 (7)
O2^i—CA1—O2	78.37 (6)	CA1^ii—O2—PT2^ii	85.89 (4)
O2^i—CA1—O2^xviii	73.55 (7)	CA1^v—O2—PT2	98.29 (6)
O2^i—CA1—O2^xix	121.01 (13)	CA1^v—O2—PT2^ii	98.29 (6)
O2^i—CA1—O2^iv	139.56 (3)	PT2—O2—PT2^ii	99.50 (7)

Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x, −y, z+1/2; (viii) x−1/2, y+1/2, z; (ix) x+1/2, y+1/2, z; (x) −x, y, −z+1/2; (xi) −x+1, y, −z+1/2; (xii) −x−1/2, −y−1/2, −z; (xiii) x, −y, z−1/2; (xiv) x−1/2, y−1/2, z; (xv) x+1/2, y−1/2, z; (xvi) −x, −y, −z; (xvii) −x+1, −y, −z; (xviii) −x−1, y−1, −z+3/2; (xix) −x, y−1, −z+3/2.

(HRPD44871_phase_2)

Crystal data

CaO4Pt3	a = 5.7061 (2) Å
Mr = 689.35	V = 185.79 (2) Å^3
Cubic, Pm3n	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.0	0.027 (7)*
PT2	0.25	0.5	0.0	0.0055 (15)*
O3	0.25	0.25	0.25	0.005 (2)*

Geometric parameters (Å, º)

CA1—PT2^i	3.1898 (1)	CA1—O3^vii	2.4708 (1)
CA1—PT2	3.1898 (1)	CA1—O3^xvii	2.4708 (1)
CA1—PT2^ii	3.1898 (1)	PT2—CA1	3.1898 (1)
CA1—PT2^iii	3.1898 (1)	PT2—CA1^xviii	3.1898 (1)
CA1—PT2^iv	3.1898 (1)	PT2—CA1^xix	3.1898 (1)
CA1—PT2^v	3.1898 (1)	PT2—CA1^xx	3.1898 (1)
CA1—PT2^vi	3.1898 (1)	PT2—PT2^ix	2.8531 (1)
CA1—PT2^vii	3.1898 (1)	PT2—PT2^xxi	2.8531 (1)
CA1—PT2^viii	3.1898 (1)	PT2—O3	2.0174 (1)
CA1—PT2^ix	3.1898 (1)	PT2—O3^xii	2.0174 (1)
CA1—PT2^x	3.1898 (1)	PT2—O3^xxii	2.0174 (1)
CA1—PT2^xi	3.1898 (1)	PT2—O3^xxiii	2.0174 (1)
CA1—O3	2.4708 (1)	O3—CA1	2.4708 (1)
CA1—O3^xii	2.4708 (1)	O3—CA1^xx	2.4708 (1)
CA1—O3^xiii	2.4708 (1)	O3—PT2	2.0174 (1)
CA1—O3^xiv	2.4708 (1)	O3—PT2^iii	2.0174 (1)
CA1—O3^xv	2.4708 (1)	O3—PT2^v	2.0174 (1)
CA1—O3^xvi	2.4708 (1)
PT2^i—CA1—PT2	126.8699	PT2^vii—CA1—PT2^x	66.4218 (14)
PT2^i—CA1—PT2^ii	113.5782 (11)	PT2^vii—CA1—PT2^xi	113.5782 (14)
PT2^i—CA1—PT2^iii	113.5782 (11)	PT2^vii—CA1—O3	75.037 (2)
PT2^i—CA1—PT2^iv	113.5782 (3)	PT2^vii—CA1—O3^xii	39.2315 (5)
PT2^i—CA1—PT2^v	66.4218 (3)	PT2^vii—CA1—O3^xiii	140.7685 (5)
PT2^i—CA1—PT2^vi	113.5782 (3)	PT2^vii—CA1—O3^xiv	75.037 (2)
PT2^i—CA1—PT2^vii	66.4218 (3)	PT2^vii—CA1—O3^xv	104.963 (2)
PT2^i—CA1—PT2^viii	53.1301	PT2^vii—CA1—O3^xvi	140.7685 (5)
PT2^i—CA1—PT2^ix	180.0	PT2^vii—CA1—O3^vii	39.2315 (5)
PT2^i—CA1—PT2^x	66.4218 (11)	PT2^vii—CA1—O3^xvii	104.963 (2)
PT2^i—CA1—PT2^xi	66.4218 (11)	PT2^viii—CA1—PT2^ix	126.8699
PT2^i—CA1—O3	104.9632 (3)	PT2^viii—CA1—PT2^x	66.4218 (11)
PT2^i—CA1—O3^xii	104.9632 (3)	PT2^viii—CA1—PT2^xi	66.4218 (11)
PT2^i—CA1—O3^xiii	140.7685 (13)	PT2^viii—CA1—O3	140.7685 (13)
PT2^i—CA1—O3^xiv	39.2315 (13)	PT2^viii—CA1—O3^xii	140.7685 (13)
PT2^i—CA1—O3^xv	140.7685 (13)	PT2^viii—CA1—O3^xiii	104.9632 (3)
PT2^i—CA1—O3^xvi	75.0368 (3)	PT2^viii—CA1—O3^xiv	75.0368 (3)
PT2^i—CA1—O3^vii	39.2315 (13)	PT2^viii—CA1—O3^xv	104.9632 (3)
PT2^i—CA1—O3^xvii	75.0368 (3)	PT2^viii—CA1—O3^xvi	39.2315 (13)
PT2—CA1—PT2^ii	66.4218 (11)	PT2^viii—CA1—O3^vii	75.0368 (3)
PT2—CA1—PT2^iii	66.4218 (11)	PT2^viii—CA1—O3^xvii	39.2315 (13)
PT2—CA1—PT2^iv	113.5782 (3)	PT2^ix—CA1—PT2^x	113.5782 (11)
PT2—CA1—PT2^v	66.4218 (3)	PT2^ix—CA1—PT2^xi	113.5782 (11)
PT2—CA1—PT2^vi	113.5782 (3)	PT2^ix—CA1—O3	75.0368 (3)
PT2—CA1—PT2^vii	66.4218 (3)	PT2^ix—CA1—O3^xii	75.0368 (3)
PT2—CA1—PT2^viii	180.0	PT2^ix—CA1—O3^xiii	39.2315 (13)
PT2—CA1—PT2^ix	53.1301	PT2^ix—CA1—O3^xiv	140.7685 (13)
PT2—CA1—PT2^x	113.5782 (11)	PT2^ix—CA1—O3^xv	39.2315 (13)
PT2—CA1—PT2^xi	113.5782 (11)	PT2^ix—CA1—O3^xvi	104.9632 (3)
PT2—CA1—O3	39.2315 (13)	PT2^ix—CA1—O3^vii	140.7685 (13)
PT2—CA1—O3^xii	39.2315 (13)	PT2^ix—CA1—O3^xvii	104.9632 (3)
PT2—CA1—O3^xiii	75.0368 (3)	PT2^x—CA1—PT2^xi	126.870 (3)
PT2—CA1—O3^xiv	104.9632 (3)	PT2^x—CA1—O3	140.7685 (8)
PT2—CA1—O3^xv	75.0368 (3)	PT2^x—CA1—O3^xii	75.037 (3)
PT2—CA1—O3^xvi	140.7685 (13)	PT2^x—CA1—O3^xiii	140.7685 (8)
PT2—CA1—O3^vii	104.9632 (3)	PT2^x—CA1—O3^xiv	104.963 (3)
PT2—CA1—O3^xvii	140.7685 (13)	PT2^x—CA1—O3^xv	75.037 (3)
PT2^ii—CA1—PT2^iii	126.870 (3)	PT2^x—CA1—O3^xvi	104.963 (3)
PT2^ii—CA1—PT2^iv	113.5782 (14)	PT2^x—CA1—O3^vii	39.2315 (8)
PT2^ii—CA1—PT2^v	113.5782 (14)	PT2^x—CA1—O3^xvii	39.2315 (8)
PT2^ii—CA1—PT2^vi	66.4218 (14)	PT2^xi—CA1—O3	75.037 (3)
PT2^ii—CA1—PT2^vii	66.4218 (14)	PT2^xi—CA1—O3^xii	140.7685 (8)
PT2^ii—CA1—PT2^viii	113.5782 (11)	PT2^xi—CA1—O3^xiii	75.037 (3)
PT2^ii—CA1—PT2^ix	66.4218 (11)	PT2^xi—CA1—O3^xiv	39.2315 (8)
PT2^ii—CA1—PT2^x	53.130 (3)	PT2^xi—CA1—O3^xv	140.7685 (8)
PT2^ii—CA1—PT2^xi	180.0	PT2^xi—CA1—O3^xvi	39.2315 (8)
PT2^ii—CA1—O3	104.963 (3)	PT2^xi—CA1—O3^vii	104.963 (3)
PT2^ii—CA1—O3^xii	39.2315 (8)	PT2^xi—CA1—O3^xvii	104.963 (3)
PT2^ii—CA1—O3^xiii	104.963 (3)	O3—CA1—O3^xii	70.529 (3)
PT2^ii—CA1—O3^xiv	140.7685 (8)	O3—CA1—O3^xiii	70.5288 (15)
PT2^ii—CA1—O3^xv	39.2315 (8)	O3—CA1—O3^xiv	70.5288 (15)
PT2^ii—CA1—O3^xvi	140.7685 (8)	O3—CA1—O3^xv	109.4712 (15)
PT2^ii—CA1—O3^vii	75.037 (3)	O3—CA1—O3^xvi	109.471 (3)
PT2^ii—CA1—O3^xvii	75.037 (3)	O3—CA1—O3^vii	109.4712 (15)
PT2^iii—CA1—PT2^iv	66.4218 (14)	O3—CA1—O3^xvii	180.0
PT2^iii—CA1—PT2^v	66.4218 (14)	O3^xii—CA1—O3^xiii	109.4712 (15)
PT2^iii—CA1—PT2^vi	113.5782 (14)	O3^xii—CA1—O3^xiv	109.4712 (15)
PT2^iii—CA1—PT2^vii	113.5782 (14)	O3^xii—CA1—O3^xv	70.5288 (15)
PT2^iii—CA1—PT2^viii	113.5782 (11)	O3^xii—CA1—O3^xvi	180.0
PT2^iii—CA1—PT2^ix	66.4218 (11)	O3^xii—CA1—O3^vii	70.5288 (15)
PT2^iii—CA1—PT2^x	180.0	O3^xii—CA1—O3^xvii	109.471 (3)
PT2^iii—CA1—PT2^xi	53.130 (3)	O3^xiii—CA1—O3^xiv	109.471 (3)
PT2^iii—CA1—O3	39.2315 (8)	O3^xiii—CA1—O3^xv	70.529 (3)
PT2^iii—CA1—O3^xii	104.963 (3)	O3^xiii—CA1—O3^xvi	70.5288 (15)
PT2^iii—CA1—O3^xiii	39.2315 (8)	O3^xiii—CA1—O3^vii	180.0
PT2^iii—CA1—O3^xiv	75.037 (3)	O3^xiii—CA1—O3^xvii	109.4712 (15)
PT2^iii—CA1—O3^xv	104.963 (3)	O3^xiv—CA1—O3^xv	180.0
PT2^iii—CA1—O3^xvi	75.037 (3)	O3^xiv—CA1—O3^xvi	70.5288 (15)
PT2^iii—CA1—O3^vii	140.7685 (8)	O3^xiv—CA1—O3^vii	70.529 (3)
PT2^iii—CA1—O3^xvii	140.7685 (8)	O3^xiv—CA1—O3^xvii	109.4712 (15)
PT2^iv—CA1—PT2^v	126.870 (3)	O3^xv—CA1—O3^xvi	109.4712 (15)
PT2^iv—CA1—PT2^vi	53.130 (3)	O3^xv—CA1—O3^vii	109.471 (3)
PT2^iv—CA1—PT2^vii	180.0	O3^xv—CA1—O3^xvii	70.5288 (15)
PT2^iv—CA1—PT2^viii	66.4218 (3)	O3^xvi—CA1—O3^vii	109.4712 (15)
PT2^iv—CA1—PT2^ix	66.4218 (3)	O3^xvi—CA1—O3^xvii	70.529 (3)
PT2^iv—CA1—PT2^x	113.5782 (14)	O3^vii—CA1—O3^xvii	70.5288 (15)
PT2^iv—CA1—PT2^xi	66.4218 (14)	CA1—PT2—CA1^xviii	126.8699
PT2^iv—CA1—O3	104.963 (2)	CA1—PT2—CA1^xix	101.5370 (5)
PT2^iv—CA1—O3^xii	140.7685 (5)	CA1—PT2—CA1^xx	101.5370 (5)
PT2^iv—CA1—O3^xiii	39.2315 (5)	CA1—PT2—O3	50.7685 (13)
PT2^iv—CA1—O3^xiv	104.963 (2)	CA1—PT2—O3^xii	50.7685 (13)
PT2^iv—CA1—O3^xv	75.037 (2)	CA1—PT2—O3^xxii	129.2315 (13)
PT2^iv—CA1—O3^xvi	39.2315 (5)	CA1—PT2—O3^xxiii	129.2315 (13)
PT2^iv—CA1—O3^vii	140.7685 (5)	CA1^xviii—PT2—CA1^xix	101.5370 (5)
PT2^iv—CA1—O3^xvii	75.037 (2)	CA1^xviii—PT2—CA1^xx	101.5370 (5)
PT2^v—CA1—PT2^vi	180.0	CA1^xviii—PT2—O3	129.2315 (13)
PT2^v—CA1—PT2^vii	53.130 (3)	CA1^xviii—PT2—O3^xii	129.2315 (13)
PT2^v—CA1—PT2^viii	113.5782 (3)	CA1^xviii—PT2—O3^xxii	50.7685 (13)
PT2^v—CA1—PT2^ix	113.5782 (3)	CA1^xviii—PT2—O3^xxiii	50.7685 (13)
PT2^v—CA1—PT2^x	113.5782 (14)	CA1^xix—PT2—CA1^xx	126.870 (3)
PT2^v—CA1—PT2^xi	66.4218 (14)	CA1^xix—PT2—O3	129.2315 (19)
PT2^v—CA1—O3	39.2315 (5)	CA1^xix—PT2—O3^xii	50.7685 (19)
PT2^v—CA1—O3^xii	75.037 (2)	CA1^xix—PT2—O3^xxii	129.2315 (19)
PT2^v—CA1—O3^xiii	104.963 (2)	CA1^xix—PT2—O3^xxiii	50.7685 (19)
PT2^v—CA1—O3^xiv	39.2315 (5)	CA1^xx—PT2—O3	50.7685 (19)
PT2^v—CA1—O3^xv	140.7685 (5)	CA1^xx—PT2—O3^xii	129.2315 (19)
PT2^v—CA1—O3^xvi	104.963 (2)	CA1^xx—PT2—O3^xxii	50.7685 (19)
PT2^v—CA1—O3^vii	75.037 (2)	CA1^xx—PT2—O3^xxiii	129.2315 (19)
PT2^v—CA1—O3^xvii	140.7685 (5)	O3—PT2—O3^xii	90.000 (3)
PT2^vi—CA1—PT2^vii	126.870 (3)	O3—PT2—O3^xxii	90.000 (3)
PT2^vi—CA1—PT2^viii	66.4218 (3)	O3—PT2—O3^xxiii	180.0
PT2^vi—CA1—PT2^ix	66.4218 (3)	O3^xii—PT2—O3^xxii	180.0
PT2^vi—CA1—PT2^x	66.4218 (14)	O3^xii—PT2—O3^xxiii	90.000 (3)
PT2^vi—CA1—PT2^xi	113.5782 (14)	O3^xxii—PT2—O3^xxiii	90.000 (3)
PT2^vi—CA1—O3	140.7685 (5)	CA1—O3—CA1^xx	180.0
PT2^vi—CA1—O3^xii	104.963 (2)	CA1—O3—PT2	90.000 (3)
PT2^vi—CA1—O3^xiii	75.037 (2)	CA1—O3—PT2^iii	90.000 (3)
PT2^vi—CA1—O3^xiv	140.7685 (5)	CA1—O3—PT2^v	90.0
PT2^vi—CA1—O3^xv	39.2315 (5)	CA1^xx—O3—PT2	90.000 (3)
PT2^vi—CA1—O3^xvi	75.037 (2)	CA1^xx—O3—PT2^iii	90.000 (3)
PT2^vi—CA1—O3^vii	104.963 (2)	CA1^xx—O3—PT2^v	90.0
PT2^vi—CA1—O3^xvii	39.2315 (5)	PT2—O3—PT2^iii	120.0000 (19)
PT2^vii—CA1—PT2^viii	113.5782 (3)	PT2—O3—PT2^v	120.0000 (9)
PT2^vii—CA1—PT2^ix	113.5782 (3)	PT2^iii—O3—PT2^v	120.0000 (9)

Symmetry codes: (i) x, y−1, z; (ii) z, x, y−1; (iii) z, x, y; (iv) y−1, z, x; (v) y, z, x; (vi) y−1, −z, −x; (vii) y, −z, −x; (viii) −x, y−1, −z; (ix) −x, y, −z; (x) −z, −x, y−1; (xi) −z, −x, y; (xii) x, y, −z; (xiii) −z, x, y; (xiv) y, −z, x; (xv) −z, x, −y; (xvi) −y, −z, x; (xvii) y−1/2, x−1/2, z−1/2; (xviii) x, y+1, z; (xix) y+1/2, x+1/2, z−1/2; (xx) y+1/2, x+1/2, z+1/2; (xxi) −x+1, y, −z; (xxii) y, −z+1, x; (xxiii) y, −z+1, −x.

(HRPD44871_phase_3)

Crystal data

CaH2O2	c = 4.9060 (17) Å
Mr = 74.09	V = 54.65 (2) Å^3
Trigonal, P3m1	Z = 1
a = 3.5865 (12) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.5	0.4 (2)*
O2	0.33333	0.66667	0.233	0.19 (3)*
H3	0.33333	0.66667	0.395	0.014 (5)*

Geometric parameters (Å, º)

CA1—CA1^i	3.5865 (12)	CA1—H3^iii	2.1337 (7)
CA1—CA1^ii	3.5865 (12)	CA1—H3	2.1337 (7)
CA1—CA1^iii	3.5865 (12)	CA1—H3^vii	2.1337 (7)
CA1—CA1^iv	3.5865 (12)	CA1—H3^viii	2.1337 (7)
CA1—CA1^v	3.5865 (12)	CA1—H3^ix	2.1338 (7)
CA1—CA1^vi	3.5865 (12)	O2—CA1	2.4502 (6)
CA1—O2^i	2.4502 (6)	O2—CA1^iv	2.4502 (6)
CA1—O2^iii	2.4502 (6)	O2—CA1^vi	2.4502 (6)
CA1—O2	2.4502 (6)	O2—H3	0.7948 (3)
CA1—O2^vii	2.4502 (6)	H3—CA1	2.1337 (7)
CA1—O2^viii	2.4502 (6)	H3—CA1^iv	2.1337 (7)
CA1—O2^ix	2.4502 (6)	H3—CA1^vi	2.1338 (7)
CA1—H3^i	2.1338 (7)	H3—O2	0.7948 (3)
CA1^i—CA1—CA1^ii	60.0	CA1^vi—CA1—H3	32.817 (3)
CA1^i—CA1—CA1^iii	60.0	CA1^vi—CA1—H3^vii	147.183 (3)
CA1^i—CA1—CA1^iv	120.0	CA1^vi—CA1—H3^viii	90.0
CA1^i—CA1—CA1^v	120.0	CA1^vi—CA1—H3^ix	32.817 (3)
CA1^i—CA1—CA1^vi	180.0	O2^i—CA1—O2^iii	94.088 (17)
CA1^i—CA1—O2^i	42.956 (8)	O2^i—CA1—O2	94.088 (17)
CA1^i—CA1—O2^iii	90.0	O2^i—CA1—O2^vii	85.912 (17)
CA1^i—CA1—O2	137.044 (8)	O2^i—CA1—O2^viii	85.912 (17)
CA1^i—CA1—O2^vii	42.956 (8)	O2^i—CA1—O2^ix	180.0
CA1^i—CA1—O2^viii	90.0	O2^i—CA1—H3^i	18.347 (6)
CA1^i—CA1—O2^ix	137.044 (8)	O2^i—CA1—H3^iii	106.319 (10)
CA1^i—CA1—H3^i	32.817 (3)	O2^i—CA1—H3	106.319 (10)
CA1^i—CA1—H3^iii	90.0	O2^i—CA1—H3^vii	73.681 (10)
CA1^i—CA1—H3	147.183 (3)	O2^i—CA1—H3^viii	73.681 (10)
CA1^i—CA1—H3^vii	32.817 (3)	O2^i—CA1—H3^ix	161.653 (6)
CA1^i—CA1—H3^viii	90.0	O2^iii—CA1—O2	94.088 (17)
CA1^i—CA1—H3^ix	147.183 (3)	O2^iii—CA1—O2^vii	85.912 (17)
CA1^ii—CA1—CA1^iii	120.0	O2^iii—CA1—O2^viii	180.0
CA1^ii—CA1—CA1^iv	60.0	O2^iii—CA1—O2^ix	85.912 (17)
CA1^ii—CA1—CA1^v	180.0	O2^iii—CA1—H3^i	106.319 (10)
CA1^ii—CA1—CA1^vi	120.0	O2^iii—CA1—H3^iii	18.347 (6)
CA1^ii—CA1—O2^i	42.956 (8)	O2^iii—CA1—H3	106.319 (10)
CA1^ii—CA1—O2^iii	137.044 (8)	O2^iii—CA1—H3^vii	73.681 (10)
CA1^ii—CA1—O2	90.0	O2^iii—CA1—H3^viii	161.653 (6)
CA1^ii—CA1—O2^vii	90.0	O2^iii—CA1—H3^ix	73.681 (10)
CA1^ii—CA1—O2^viii	42.956 (8)	O2—CA1—O2^vii	180.0
CA1^ii—CA1—O2^ix	137.044 (8)	O2—CA1—O2^viii	85.912 (17)
CA1^ii—CA1—H3^i	32.817 (3)	O2—CA1—O2^ix	85.912 (17)
CA1^ii—CA1—H3^iii	147.183 (3)	O2—CA1—H3^i	106.319 (10)
CA1^ii—CA1—H3	90.0	O2—CA1—H3^iii	106.319 (10)
CA1^ii—CA1—H3^vii	90.0001	O2—CA1—H3	18.347 (6)
CA1^ii—CA1—H3^viii	32.817 (3)	O2—CA1—H3^vii	161.653 (6)
CA1^ii—CA1—H3^ix	147.183 (3)	O2—CA1—H3^viii	73.681 (10)
CA1^iii—CA1—CA1^iv	180.0	O2—CA1—H3^ix	73.681 (10)
CA1^iii—CA1—CA1^v	60.0	O2^vii—CA1—O2^viii	94.088 (17)
CA1^iii—CA1—CA1^vi	120.0	O2^vii—CA1—O2^ix	94.088 (17)
CA1^iii—CA1—O2^i	90.0	O2^vii—CA1—H3^i	73.681 (10)
CA1^iii—CA1—O2^iii	42.956 (8)	O2^vii—CA1—H3^iii	73.681 (10)
CA1^iii—CA1—O2	137.044 (8)	O2^vii—CA1—H3	161.653 (6)
CA1^iii—CA1—O2^vii	42.956 (8)	O2^vii—CA1—H3^vii	18.347 (6)
CA1^iii—CA1—O2^viii	137.044 (8)	O2^vii—CA1—H3^viii	106.319 (10)
CA1^iii—CA1—O2^ix	90.0	O2^vii—CA1—H3^ix	106.319 (10)
CA1^iii—CA1—H3^i	90.0	O2^viii—CA1—O2^ix	94.088 (17)
CA1^iii—CA1—H3^iii	32.817 (3)	O2^viii—CA1—H3^i	73.681 (10)
CA1^iii—CA1—H3	147.183 (3)	O2^viii—CA1—H3^iii	161.653 (6)
CA1^iii—CA1—H3^vii	32.817 (3)	O2^viii—CA1—H3	73.681 (10)
CA1^iii—CA1—H3^viii	147.183 (3)	O2^viii—CA1—H3^vii	106.319 (10)
CA1^iii—CA1—H3^ix	90.0	O2^viii—CA1—H3^viii	18.347 (6)
CA1^iv—CA1—CA1^v	120.0	O2^viii—CA1—H3^ix	106.319 (10)
CA1^iv—CA1—CA1^vi	60.0	O2^ix—CA1—H3^i	161.653 (6)
CA1^iv—CA1—O2^i	90.0	O2^ix—CA1—H3^iii	73.681 (10)
CA1^iv—CA1—O2^iii	137.044 (8)	O2^ix—CA1—H3	73.681 (10)
CA1^iv—CA1—O2	42.956 (8)	O2^ix—CA1—H3^vii	106.319 (10)
CA1^iv—CA1—O2^vii	137.044 (8)	O2^ix—CA1—H3^viii	106.319 (10)
CA1^iv—CA1—O2^viii	42.956 (8)	O2^ix—CA1—H3^ix	18.347 (6)
CA1^iv—CA1—O2^ix	90.0	H3^i—CA1—H3^iii	114.367 (5)
CA1^iv—CA1—H3^i	90.0	H3^i—CA1—H3	114.367 (5)
CA1^iv—CA1—H3^iii	147.183 (3)	H3^i—CA1—H3^vii	65.633 (5)
CA1^iv—CA1—H3	32.817 (3)	H3^i—CA1—H3^viii	65.633 (5)
CA1^iv—CA1—H3^vii	147.183 (3)	H3^i—CA1—H3^ix	180.0
CA1^iv—CA1—H3^viii	32.817 (3)	H3^iii—CA1—H3	114.367 (5)
CA1^iv—CA1—H3^ix	90.0	H3^iii—CA1—H3^vii	65.633 (5)
CA1^v—CA1—CA1^vi	60.0	H3^iii—CA1—H3^viii	180.0
CA1^v—CA1—O2^i	137.044 (8)	H3^iii—CA1—H3^ix	65.633 (5)
CA1^v—CA1—O2^iii	42.956 (8)	H3—CA1—H3^vii	180.0
CA1^v—CA1—O2	90.0	H3—CA1—H3^viii	65.633 (5)
CA1^v—CA1—O2^vii	90.0	H3—CA1—H3^ix	65.633 (5)
CA1^v—CA1—O2^viii	137.044 (8)	H3^vii—CA1—H3^viii	114.367 (5)
CA1^v—CA1—O2^ix	42.956 (8)	H3^vii—CA1—H3^ix	114.367 (5)
CA1^v—CA1—H3^i	147.183 (3)	H3^viii—CA1—H3^ix	114.367 (5)
CA1^v—CA1—H3^iii	32.817 (3)	CA1—O2—CA1^iv	94.088 (17)
CA1^v—CA1—H3	90.0001	CA1—O2—CA1^vi	94.088 (17)
CA1^v—CA1—H3^vii	90.0	CA1—O2—H3	57.682 (12)
CA1^v—CA1—H3^viii	147.183 (3)	CA1^iv—O2—CA1^vi	94.088 (17)
CA1^v—CA1—H3^ix	32.817 (3)	CA1^iv—O2—H3	57.682 (12)
CA1^vi—CA1—O2^i	137.044 (8)	CA1^vi—O2—H3	57.682 (12)
CA1^vi—CA1—O2^iii	90.0	CA1—H3—CA1^iv	114.367 (5)
CA1^vi—CA1—O2	42.956 (8)	CA1—H3—CA1^vi	114.367 (5)
CA1^vi—CA1—O2^vii	137.044 (8)	CA1—H3—O2	103.970 (6)
CA1^vi—CA1—O2^viii	90.0	CA1^iv—H3—CA1^vi	114.367 (5)
CA1^vi—CA1—O2^ix	42.956 (8)	CA1^iv—H3—O2	103.970 (6)
CA1^vi—CA1—H3^i	147.183 (3)	CA1^vi—H3—O2	103.970 (6)
CA1^vi—CA1—H3^iii	90.0

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x+1, y+1, z; (vii) −x, −y, −z+1; (viii) −x, −y+1, −z+1; (ix) −x+1, −y+1, −z+1.

(HRPD44871_phase_4)

Crystal data

V	a = 3.02388 Å
Mr = 50.94	V = 27.65 Å^3
Cubic, Im3m	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
V1	0.0	0.0	0.0	0.01*

Geometric parameters (Å, º)

V1—V1^i	3.0239	V1—V1^viii	2.6188
V1—V1^ii	3.0239	V1—V1^ix	2.6188
V1—V1^iii	3.0239	V1—V1^x	2.6188
V1—V1^iv	3.0239	V1—V1^xi	2.6188
V1—V1^v	3.0239	V1—V1^xii	2.6188
V1—V1^vi	3.0239	V1—V1^xiii	2.6188
V1—V1^vii	2.6188	V1—V1^xiv	2.6188
V1^vii—V1—V1^viii	70.5288	V1^ix—V1—V1^xi	109.4712
V1^vii—V1—V1^ix	70.5288	V1^ix—V1—V1^xii	180.0
V1^vii—V1—V1^x	109.4712	V1^ix—V1—V1^xiii	70.5288
V1^vii—V1—V1^xi	70.5288	V1^ix—V1—V1^xiv	109.4712
V1^vii—V1—V1^xii	109.4712	V1^x—V1—V1^xi	180.0
V1^vii—V1—V1^xiii	109.4712	V1^x—V1—V1^xii	109.4712
V1^vii—V1—V1^xiv	180.0	V1^x—V1—V1^xiii	109.4712
V1^viii—V1—V1^ix	109.4712	V1^x—V1—V1^xiv	70.5288
V1^viii—V1—V1^x	70.5288	V1^xi—V1—V1^xii	70.5288
V1^viii—V1—V1^xi	109.4712	V1^xi—V1—V1^xiii	70.5288
V1^viii—V1—V1^xii	70.5288	V1^xi—V1—V1^xiv	109.4712
V1^viii—V1—V1^xiii	180.0	V1^xii—V1—V1^xiii	109.4712
V1^viii—V1—V1^xiv	109.4712	V1^xii—V1—V1^xiv	70.5288
V1^ix—V1—V1^x	70.5288	V1^xiii—V1—V1^xiv	70.5288

Symmetry codes: (i) x−1, y, z; (ii) x, y−1, z; (iii) x, y, z−1; (iv) x, y, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x−1/2, y−1/2, z−1/2; (viii) x−1/2, y−1/2, z+1/2; (ix) x−1/2, y+1/2, z−1/2; (x) x−1/2, y+1/2, z+1/2; (xi) x+1/2, y−1/2, z−1/2; (xii) x+1/2, y−1/2, z+1/2; (xiii) x+1/2, y+1/2, z−1/2; (xiv) x+1/2, y+1/2, z+1/2.

(HRPD44871_phase_5)

Crystal data

Al	a = 4.0407 (2) Å
Mr = 26.98	V = 65.97 (1) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
AL1	0.0	0.0	0.0	0.025*

Geometric parameters (Å, º)

AL1—AL1^i	2.8572 (1)	AL1—AL1^vii	2.8572 (1)
AL1—AL1^ii	2.8572 (1)	AL1—AL1^viii	2.8572 (1)
AL1—AL1^iii	2.8572 (1)	AL1—AL1^ix	2.8572 (2)
AL1—AL1^iv	2.8572 (1)	AL1—AL1^x	2.8572 (2)
AL1—AL1^v	2.8572 (1)	AL1—AL1^xi	2.8572 (2)
AL1—AL1^vi	2.8572 (1)	AL1—AL1^xii	2.8572 (2)
AL1^i—AL1—AL1^ii	90.000 (5)	AL1^iv—AL1—AL1^viii	60.000 (3)
AL1^i—AL1—AL1^iii	90.000 (5)	AL1^iv—AL1—AL1^ix	120.0000 (14)
AL1^i—AL1—AL1^iv	180.0	AL1^iv—AL1—AL1^x	60.0000 (14)
AL1^i—AL1—AL1^v	60.000 (3)	AL1^iv—AL1—AL1^xi	120.0000 (14)
AL1^i—AL1—AL1^vi	120.000 (3)	AL1^iv—AL1—AL1^xii	60.0000 (14)
AL1^i—AL1—AL1^vii	60.000 (3)	AL1^v—AL1—AL1^vi	90.000 (5)
AL1^i—AL1—AL1^viii	120.000 (3)	AL1^v—AL1—AL1^vii	90.000 (5)
AL1^i—AL1—AL1^ix	60.0000 (14)	AL1^v—AL1—AL1^viii	180.0
AL1^i—AL1—AL1^x	120.0000 (14)	AL1^v—AL1—AL1^ix	60.0000 (14)
AL1^i—AL1—AL1^xi	60.0000 (14)	AL1^v—AL1—AL1^x	60.0000 (14)
AL1^i—AL1—AL1^xii	120.0000 (14)	AL1^v—AL1—AL1^xi	120.0000 (14)
AL1^ii—AL1—AL1^iii	180.0	AL1^v—AL1—AL1^xii	120.0000 (14)
AL1^ii—AL1—AL1^iv	90.000 (5)	AL1^vi—AL1—AL1^vii	180.0
AL1^ii—AL1—AL1^v	120.000 (3)	AL1^vi—AL1—AL1^viii	90.000 (5)
AL1^ii—AL1—AL1^vi	60.000 (3)	AL1^vi—AL1—AL1^ix	60.0000 (14)
AL1^ii—AL1—AL1^vii	120.000 (3)	AL1^vi—AL1—AL1^x	60.0000 (14)
AL1^ii—AL1—AL1^viii	60.000 (3)	AL1^vi—AL1—AL1^xi	120.0000 (14)
AL1^ii—AL1—AL1^ix	60.0000 (14)	AL1^vi—AL1—AL1^xii	120.0000 (14)
AL1^ii—AL1—AL1^x	120.0000 (14)	AL1^vii—AL1—AL1^viii	90.000 (5)
AL1^ii—AL1—AL1^xi	60.0000 (14)	AL1^vii—AL1—AL1^ix	120.0000 (14)
AL1^ii—AL1—AL1^xii	120.0000 (14)	AL1^vii—AL1—AL1^x	120.0000 (14)
AL1^iii—AL1—AL1^iv	90.000 (5)	AL1^vii—AL1—AL1^xi	60.0000 (14)
AL1^iii—AL1—AL1^v	60.000 (3)	AL1^vii—AL1—AL1^xii	60.0000 (14)
AL1^iii—AL1—AL1^vi	120.000 (3)	AL1^viii—AL1—AL1^ix	120.0000 (14)
AL1^iii—AL1—AL1^vii	60.000 (3)	AL1^viii—AL1—AL1^x	120.0000 (14)
AL1^iii—AL1—AL1^viii	120.000 (3)	AL1^viii—AL1—AL1^xi	60.0000 (14)
AL1^iii—AL1—AL1^ix	120.0000 (14)	AL1^viii—AL1—AL1^xii	60.0000 (14)
AL1^iii—AL1—AL1^x	60.0000 (14)	AL1^ix—AL1—AL1^x	90.0
AL1^iii—AL1—AL1^xi	120.0000 (14)	AL1^ix—AL1—AL1^xi	90.0
AL1^iii—AL1—AL1^xii	60.0000 (14)	AL1^ix—AL1—AL1^xii	180.0
AL1^iv—AL1—AL1^v	120.000 (3)	AL1^x—AL1—AL1^xi	180.0
AL1^iv—AL1—AL1^vi	60.000 (3)	AL1^x—AL1—AL1^xii	90.0
AL1^iv—AL1—AL1^vii	120.000 (3)	AL1^xi—AL1—AL1^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

(HRPD44871_phase_6)

Crystal data

V	a = 3.0298 (3) Å
Mr = 50.94	V = 27.81 (1) Å^3
Cubic, Im3m	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
V1	0.0	0.0	0.0	0.01*

Geometric parameters (Å, º)

V1—V1^i	3.0298 (3)	V1—V1^viii	2.6239 (2)
V1—V1^ii	3.0298 (3)	V1—V1^ix	2.6239 (2)
V1—V1^iii	3.0298 (3)	V1—V1^x	2.6239 (2)
V1—V1^iv	3.0298 (3)	V1—V1^xi	2.6239 (2)
V1—V1^v	3.0298 (3)	V1—V1^xii	2.6239 (2)
V1—V1^vi	3.0298 (3)	V1—V1^xiii	2.6239 (2)
V1—V1^vii	2.6239 (2)	V1—V1^xiv	2.6239 (2)
V1^vii—V1—V1^viii	70.529 (7)	V1^ix—V1—V1^xi	109.471 (7)
V1^vii—V1—V1^ix	70.529 (4)	V1^ix—V1—V1^xii	180.0
V1^vii—V1—V1^x	109.471 (4)	V1^ix—V1—V1^xiii	70.529 (4)
V1^vii—V1—V1^xi	70.529 (4)	V1^ix—V1—V1^xiv	109.471 (4)
V1^vii—V1—V1^xii	109.471 (4)	V1^x—V1—V1^xi	180.0
V1^vii—V1—V1^xiii	109.471 (7)	V1^x—V1—V1^xii	109.471 (7)
V1^vii—V1—V1^xiv	180.0	V1^x—V1—V1^xiii	109.471 (4)
V1^viii—V1—V1^ix	109.471 (4)	V1^x—V1—V1^xiv	70.529 (4)
V1^viii—V1—V1^x	70.529 (4)	V1^xi—V1—V1^xii	70.529 (7)
V1^viii—V1—V1^xi	109.471 (4)	V1^xi—V1—V1^xiii	70.529 (4)
V1^viii—V1—V1^xii	70.529 (4)	V1^xi—V1—V1^xiv	109.471 (4)
V1^viii—V1—V1^xiii	180.0	V1^xii—V1—V1^xiii	109.471 (4)
V1^viii—V1—V1^xiv	109.471 (7)	V1^xii—V1—V1^xiv	70.529 (4)
V1^ix—V1—V1^x	70.529 (7)	V1^xiii—V1—V1^xiv	70.529 (7)

Symmetry codes: (i) x−1, y, z; (ii) x, y−1, z; (iii) x, y, z−1; (iv) x, y, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x−1/2, y−1/2, z−1/2; (viii) x−1/2, y−1/2, z+1/2; (ix) x−1/2, y+1/2, z−1/2; (x) x−1/2, y+1/2, z+1/2; (xi) x+1/2, y−1/2, z−1/2; (xii) x+1/2, y−1/2, z+1/2; (xiii) x+1/2, y+1/2, z−1/2; (xiv) x+1/2, y+1/2, z+1/2.

 

(HRPD44874_phase_1)

Crystal data

CaO3Pt	b = 9.94128 (7) Å
Mr = 283.17	c = 7.37020 (5) Å
Orthorhombic, Cmcm	V = 229.51 (1) Å^3
a = 3.13244 (2) Å	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.2505 (3)	0.25	0.0141 (6)*
PT2	0.0	0.0	0.0	0.0039 (3)*
O1	0.5	0.4195 (3)	0.25	0.0122 (5)*
O2	0.5	0.12860 (18)	0.0481 (2)	0.0095 (4)*

Geometric parameters (Å, º)

CA1—CA1^i	3.1324 (1)	PT2—CA1^xiv	3.464 (2)
CA1—CA1^ii	3.1324 (1)	PT2—CA1^xv	3.464 (2)
CA1—CA1^iii	4.0041 (1)	PT2—CA1^iii	3.464 (2)
CA1—CA1^iv	4.0041 (1)	PT2—CA1^v	3.464 (2)
CA1—CA1^v	4.0041 (1)	PT2—PT2^i	3.1324 (1)
CA1—CA1^vi	4.0041 (1)	PT2—PT2^ii	3.1324 (1)
CA1—PT2	3.098 (3)	PT2—O1^xiv	2.0089 (11)
CA1—PT2^vii	3.098 (3)	PT2—O1^iii	2.0089 (11)
CA1—PT2^viii	3.464 (2)	PT2—O2^i	2.0525 (12)
CA1—PT2^ix	3.464 (2)	PT2—O2	2.0525 (12)
CA1—PT2^iv	3.464 (2)	PT2—O2^xvi	2.0525 (12)
CA1—PT2^vi	3.464 (2)	PT2—O2^xvii	2.0525 (12)
CA1—O1^i	2.297 (3)	O1—CA1	2.297 (3)
CA1—O1	2.297 (3)	O1—CA1^ii	2.297 (3)
CA1—O2^i	2.477 (2)	O1—PT2^ix	2.0089 (11)
CA1—O2	2.477 (2)	O1—PT2^vi	2.0089 (11)
CA1—O2^x	2.477 (2)	O2—CA1	2.477 (2)
CA1—O2^xi	2.477 (2)	O2—CA1^ii	2.477 (2)
CA1—O2^iv	2.504 (2)	O2—CA1^v	2.504 (2)
CA1—O2^xii	2.504 (2)	O2—PT2	2.0525 (12)
PT2—CA1	3.098 (3)	O2—PT2^ii	2.0525 (12)
PT2—CA1^xiii	3.098 (3)
CA1^i—CA1—CA1^ii	180.0	O2^i—CA1—O2^xii	73.01 (6)
CA1^i—CA1—PT2	90.0	O2—CA1—O2^xviii	121.41 (16)
CA1^i—CA1—PT2^vii	90.0	O2—CA1—O2^xix	73.85 (9)
CA1^i—CA1—O1^i	47.00 (7)	O2—CA1—O2^iv	139.63 (3)
CA1^i—CA1—O1	133.00 (7)	O2—CA1—O2^xii	73.01 (6)
CA1^i—CA1—O2^i	50.79 (4)	O2^xviii—CA1—O2^xix	78.43 (8)
CA1^i—CA1—O2	129.21 (4)	O2^xviii—CA1—O2^iv	73.01 (6)
CA1^i—CA1—O2^xviii	50.79 (4)	O2^xviii—CA1—O2^xii	139.63 (3)
CA1^i—CA1—O2^xix	129.21 (4)	O2^xix—CA1—O2^iv	73.01 (6)
CA1^i—CA1—O2^iv	90.0	O2^xix—CA1—O2^xii	139.63 (3)
CA1^i—CA1—O2^xii	90.0	O2^iv—CA1—O2^xii	122.64 (15)
CA1^ii—CA1—PT2	90.0	CA1—PT2—CA1^xiii	180.0
CA1^ii—CA1—PT2^vii	90.0	CA1—PT2—O1^xiv	76.98 (8)
CA1^ii—CA1—O1^i	133.00 (7)	CA1—PT2—O1^iii	103.02 (8)
CA1^ii—CA1—O1	47.00 (7)	CA1—PT2—O2^i	52.89 (4)
CA1^ii—CA1—O2^i	129.21 (4)	CA1—PT2—O2	52.89 (4)
CA1^ii—CA1—O2	50.79 (4)	CA1—PT2—O2^xvi	127.11 (4)
CA1^ii—CA1—O2^xviii	129.21 (4)	CA1—PT2—O2^xvii	127.11 (4)
CA1^ii—CA1—O2^xix	50.79 (4)	CA1^xiii—PT2—O1^xiv	103.02 (8)
CA1^ii—CA1—O2^iv	90.0	CA1^xiii—PT2—O1^iii	76.98 (8)
CA1^ii—CA1—O2^xii	90.0	CA1^xiii—PT2—O2^i	127.11 (4)
PT2—CA1—PT2^vii	72.99 (7)	CA1^xiii—PT2—O2	127.11 (4)
PT2—CA1—O1^i	126.01 (4)	CA1^xiii—PT2—O2^xvi	52.89 (4)
PT2—CA1—O1	126.01 (4)	CA1^xiii—PT2—O2^xvii	52.89 (4)
PT2—CA1—O2^i	41.35 (5)	O1^xiv—PT2—O1^iii	180.0
PT2—CA1—O2	41.35 (5)	O1^xiv—PT2—O2^i	95.15 (6)
PT2—CA1—O2^xviii	87.93 (10)	O1^xiv—PT2—O2	95.15 (6)
PT2—CA1—O2^xix	87.93 (10)	O1^xiv—PT2—O2^xvi	84.85 (6)
PT2—CA1—O2^iv	155.17 (10)	O1^xiv—PT2—O2^xvii	84.85 (6)
PT2—CA1—O2^xii	82.18 (5)	O1^iii—PT2—O2^i	84.85 (6)
PT2^vii—CA1—O1^i	126.01 (4)	O1^iii—PT2—O2	84.85 (6)
PT2^vii—CA1—O1	126.01 (4)	O1^iii—PT2—O2^xvi	95.15 (6)
PT2^vii—CA1—O2^i	87.93 (10)	O1^iii—PT2—O2^xvii	95.15 (6)
PT2^vii—CA1—O2	87.93 (10)	O2^i—PT2—O2	99.47 (8)
PT2^vii—CA1—O2^xviii	41.35 (5)	O2^i—PT2—O2^xvi	80.53 (8)
PT2^vii—CA1—O2^xix	41.35 (5)	O2^i—PT2—O2^xvii	180.0
PT2^vii—CA1—O2^iv	82.18 (5)	O2—PT2—O2^xvi	180.0
PT2^vii—CA1—O2^xii	155.17 (10)	O2—PT2—O2^xvii	80.53 (8)
O1^i—CA1—O1	85.99 (14)	O2^xvi—PT2—O2^xvii	99.47 (8)
O1^i—CA1—O2^i	85.80 (5)	CA1—O1—CA1^ii	85.99 (14)
O1^i—CA1—O2	142.09 (7)	CA1—O1—PT2^ix	106.94 (4)
O1^i—CA1—O2^xviii	85.80 (5)	CA1—O1—PT2^vi	106.94 (4)
O1^i—CA1—O2^xix	142.09 (7)	CA1^ii—O1—PT2^ix	106.94 (4)
O1^i—CA1—O2^iv	69.45 (7)	CA1^ii—O1—PT2^vi	106.94 (4)
O1^i—CA1—O2^xii	69.45 (7)	PT2^ix—O1—PT2^vi	133.04 (15)
O1—CA1—O2^i	142.09 (7)	CA1—O2—CA1^ii	78.43 (8)
O1—CA1—O2	85.80 (5)	CA1—O2—CA1^v	106.99 (6)
O1—CA1—O2^xviii	142.09 (7)	CA1—O2—PT2	85.76 (5)
O1—CA1—O2^xix	85.80 (5)	CA1—O2—PT2^ii	152.98 (9)
O1—CA1—O2^iv	69.45 (7)	CA1^ii—O2—CA1^v	106.99 (6)
O1—CA1—O2^xii	69.45 (7)	CA1^ii—O2—PT2	152.98 (9)
O2^i—CA1—O2	78.43 (8)	CA1^ii—O2—PT2^ii	85.76 (5)
O2^i—CA1—O2^xviii	73.85 (9)	CA1^v—O2—PT2	98.48 (7)
O2^i—CA1—O2^xix	121.41 (16)	CA1^v—O2—PT2^ii	98.48 (7)
O2^i—CA1—O2^iv	139.63 (3)	PT2—O2—PT2^ii	99.47 (8)

Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x, −y, z+1/2; (viii) x−1/2, y+1/2, z; (ix) x+1/2, y+1/2, z; (x) −x, y, −z+1/2; (xi) −x+1, y, −z+1/2; (xii) −x−1/2, −y−1/2, −z; (xiii) x, −y, z−1/2; (xiv) x−1/2, y−1/2, z; (xv) x+1/2, y−1/2, z; (xvi) −x, −y, −z; (xvii) −x+1, −y, −z; (xviii) −x−1, y−1, −z+3/2; (xix) −x, y−1, −z+3/2.

(HRPD44874_phase_2)

Crystal data

CaO4Pt3	a = 5.7169 (3) Å
Mr = 689.35	V = 186.84 (3) Å^3
Cubic, Pm3n	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.0	0.023 (7)*
PT2	0.25	0.5	0.0	0.0119 (17)*
O3	0.25	0.25	0.25	0.015 (3)*

Geometric parameters (Å, º)

CA1—PT2^i	3.1958 (2)	CA1—O3^vii	2.4755 (1)
CA1—PT2	3.1958 (2)	CA1—O3^xvii	2.4755 (1)
CA1—PT2^ii	3.1958 (1)	PT2—CA1	3.1958 (2)
CA1—PT2^iii	3.1958 (1)	PT2—CA1^xviii	3.1958 (2)
CA1—PT2^iv	3.1958 (1)	PT2—CA1^xix	3.1958 (1)
CA1—PT2^v	3.1958 (1)	PT2—CA1^xx	3.1958 (1)
CA1—PT2^vi	3.1958 (1)	PT2—PT2^ix	2.8585 (1)
CA1—PT2^vii	3.1958 (1)	PT2—PT2^xxi	2.8585 (1)
CA1—PT2^viii	3.1958 (2)	PT2—O3	2.0212 (1)
CA1—PT2^ix	3.1958 (2)	PT2—O3^xii	2.0212 (1)
CA1—PT2^x	3.1958 (1)	PT2—O3^xxii	2.0212 (1)
CA1—PT2^xi	3.1958 (1)	PT2—O3^xxiii	2.0212 (1)
CA1—O3	2.4755 (1)	O3—CA1	2.4755 (1)
CA1—O3^xii	2.4755 (1)	O3—CA1^xx	2.4755 (1)
CA1—O3^xiii	2.4755 (1)	O3—PT2	2.0212 (1)
CA1—O3^xiv	2.4755 (1)	O3—PT2^iii	2.0212 (1)
CA1—O3^xv	2.4755 (1)	O3—PT2^v	2.0212 (1)
CA1—O3^xvi	2.4755 (1)
PT2^i—CA1—PT2	126.8699	PT2^vii—CA1—PT2^x	66.4218 (16)
PT2^i—CA1—PT2^ii	113.5782 (13)	PT2^vii—CA1—PT2^xi	113.5782 (16)
PT2^i—CA1—PT2^iii	113.5782 (13)	PT2^vii—CA1—O3	75.037 (3)
PT2^i—CA1—PT2^iv	113.5782 (3)	PT2^vii—CA1—O3^xii	39.2315 (6)
PT2^i—CA1—PT2^v	66.4218 (3)	PT2^vii—CA1—O3^xiii	140.7685 (6)
PT2^i—CA1—PT2^vi	113.5782 (3)	PT2^vii—CA1—O3^xiv	75.037 (3)
PT2^i—CA1—PT2^vii	66.4218 (3)	PT2^vii—CA1—O3^xv	104.963 (3)
PT2^i—CA1—PT2^viii	53.1301	PT2^vii—CA1—O3^xvi	140.7685 (6)
PT2^i—CA1—PT2^ix	180.0	PT2^vii—CA1—O3^vii	39.2315 (6)
PT2^i—CA1—PT2^x	66.4218 (13)	PT2^vii—CA1—O3^xvii	104.963 (3)
PT2^i—CA1—PT2^xi	66.4218 (13)	PT2^viii—CA1—PT2^ix	126.8699
PT2^i—CA1—O3	104.9632 (3)	PT2^viii—CA1—PT2^x	66.4218 (13)
PT2^i—CA1—O3^xii	104.9632 (3)	PT2^viii—CA1—PT2^xi	66.4218 (13)
PT2^i—CA1—O3^xiii	140.7685 (15)	PT2^viii—CA1—O3	140.7685 (15)
PT2^i—CA1—O3^xiv	39.2315 (15)	PT2^viii—CA1—O3^xii	140.7685 (15)
PT2^i—CA1—O3^xv	140.7685 (15)	PT2^viii—CA1—O3^xiii	104.9632 (3)
PT2^i—CA1—O3^xvi	75.0368 (3)	PT2^viii—CA1—O3^xiv	75.0368 (3)
PT2^i—CA1—O3^vii	39.2315 (15)	PT2^viii—CA1—O3^xv	104.9632 (3)
PT2^i—CA1—O3^xvii	75.0368 (3)	PT2^viii—CA1—O3^xvi	39.2315 (15)
PT2—CA1—PT2^ii	66.4218 (13)	PT2^viii—CA1—O3^vii	75.0368 (3)
PT2—CA1—PT2^iii	66.4218 (13)	PT2^viii—CA1—O3^xvii	39.2315 (15)
PT2—CA1—PT2^iv	113.5782 (3)	PT2^ix—CA1—PT2^x	113.5782 (13)
PT2—CA1—PT2^v	66.4218 (3)	PT2^ix—CA1—PT2^xi	113.5782 (13)
PT2—CA1—PT2^vi	113.5782 (3)	PT2^ix—CA1—O3	75.0368 (3)
PT2—CA1—PT2^vii	66.4218 (3)	PT2^ix—CA1—O3^xii	75.0368 (3)
PT2—CA1—PT2^viii	180.0	PT2^ix—CA1—O3^xiii	39.2315 (15)
PT2—CA1—PT2^ix	53.1301	PT2^ix—CA1—O3^xiv	140.7685 (15)
PT2—CA1—PT2^x	113.5782 (13)	PT2^ix—CA1—O3^xv	39.2315 (15)
PT2—CA1—PT2^xi	113.5782 (13)	PT2^ix—CA1—O3^xvi	104.9632 (3)
PT2—CA1—O3	39.2315 (15)	PT2^ix—CA1—O3^vii	140.7685 (15)
PT2—CA1—O3^xii	39.2315 (15)	PT2^ix—CA1—O3^xvii	104.9632 (3)
PT2—CA1—O3^xiii	75.0368 (3)	PT2^x—CA1—PT2^xi	126.870 (3)
PT2—CA1—O3^xiv	104.9632 (3)	PT2^x—CA1—O3	140.7685 (9)
PT2—CA1—O3^xv	75.0368 (3)	PT2^x—CA1—O3^xii	75.037 (3)
PT2—CA1—O3^xvi	140.7685 (15)	PT2^x—CA1—O3^xiii	140.7685 (9)
PT2—CA1—O3^vii	104.9632 (3)	PT2^x—CA1—O3^xiv	104.963 (3)
PT2—CA1—O3^xvii	140.7685 (15)	PT2^x—CA1—O3^xv	75.037 (3)
PT2^ii—CA1—PT2^iii	126.870 (3)	PT2^x—CA1—O3^xvi	104.963 (3)
PT2^ii—CA1—PT2^iv	113.5782 (16)	PT2^x—CA1—O3^vii	39.2315 (9)
PT2^ii—CA1—PT2^v	113.5782 (16)	PT2^x—CA1—O3^xvii	39.2315 (9)
PT2^ii—CA1—PT2^vi	66.4218 (16)	PT2^xi—CA1—O3	75.037 (3)
PT2^ii—CA1—PT2^vii	66.4218 (16)	PT2^xi—CA1—O3^xii	140.7685 (9)
PT2^ii—CA1—PT2^viii	113.5782 (13)	PT2^xi—CA1—O3^xiii	75.037 (3)
PT2^ii—CA1—PT2^ix	66.4218 (13)	PT2^xi—CA1—O3^xiv	39.2315 (9)
PT2^ii—CA1—PT2^x	53.130 (3)	PT2^xi—CA1—O3^xv	140.7685 (9)
PT2^ii—CA1—PT2^xi	180.0	PT2^xi—CA1—O3^xvi	39.2315 (9)
PT2^ii—CA1—O3	104.963 (3)	PT2^xi—CA1—O3^vii	104.963 (3)
PT2^ii—CA1—O3^xii	39.2315 (9)	PT2^xi—CA1—O3^xvii	104.963 (3)
PT2^ii—CA1—O3^xiii	104.963 (3)	O3—CA1—O3^xii	70.529 (4)
PT2^ii—CA1—O3^xiv	140.7685 (9)	O3—CA1—O3^xiii	70.5288 (18)
PT2^ii—CA1—O3^xv	39.2315 (9)	O3—CA1—O3^xiv	70.5288 (18)
PT2^ii—CA1—O3^xvi	140.7685 (9)	O3—CA1—O3^xv	109.4712 (18)
PT2^ii—CA1—O3^vii	75.037 (3)	O3—CA1—O3^xvi	109.471 (4)
PT2^ii—CA1—O3^xvii	75.037 (3)	O3—CA1—O3^vii	109.4712 (18)
PT2^iii—CA1—PT2^iv	66.4218 (16)	O3—CA1—O3^xvii	180.0
PT2^iii—CA1—PT2^v	66.4218 (16)	O3^xii—CA1—O3^xiii	109.4712 (18)
PT2^iii—CA1—PT2^vi	113.5782 (16)	O3^xii—CA1—O3^xiv	109.4712 (18)
PT2^iii—CA1—PT2^vii	113.5782 (16)	O3^xii—CA1—O3^xv	70.5288 (18)
PT2^iii—CA1—PT2^viii	113.5782 (13)	O3^xii—CA1—O3^xvi	180.0
PT2^iii—CA1—PT2^ix	66.4218 (13)	O3^xii—CA1—O3^vii	70.5288 (18)
PT2^iii—CA1—PT2^x	180.0	O3^xii—CA1—O3^xvii	109.471 (4)
PT2^iii—CA1—PT2^xi	53.130 (3)	O3^xiii—CA1—O3^xiv	109.471 (4)
PT2^iii—CA1—O3	39.2315 (9)	O3^xiii—CA1—O3^xv	70.529 (4)
PT2^iii—CA1—O3^xii	104.963 (3)	O3^xiii—CA1—O3^xvi	70.5288 (18)
PT2^iii—CA1—O3^xiii	39.2315 (9)	O3^xiii—CA1—O3^vii	180.0
PT2^iii—CA1—O3^xiv	75.037 (3)	O3^xiii—CA1—O3^xvii	109.4712 (18)
PT2^iii—CA1—O3^xv	104.963 (3)	O3^xiv—CA1—O3^xv	180.0
PT2^iii—CA1—O3^xvi	75.037 (3)	O3^xiv—CA1—O3^xvi	70.5288 (18)
PT2^iii—CA1—O3^vii	140.7685 (9)	O3^xiv—CA1—O3^vii	70.529 (4)
PT2^iii—CA1—O3^xvii	140.7685 (9)	O3^xiv—CA1—O3^xvii	109.4712 (18)
PT2^iv—CA1—PT2^v	126.870 (3)	O3^xv—CA1—O3^xvi	109.4712 (18)
PT2^iv—CA1—PT2^vi	53.130 (3)	O3^xv—CA1—O3^vii	109.471 (4)
PT2^iv—CA1—PT2^vii	180.0	O3^xv—CA1—O3^xvii	70.5288 (18)
PT2^iv—CA1—PT2^viii	66.4218 (3)	O3^xvi—CA1—O3^vii	109.4712 (18)
PT2^iv—CA1—PT2^ix	66.4218 (3)	O3^xvi—CA1—O3^xvii	70.529 (4)
PT2^iv—CA1—PT2^x	113.5782 (16)	O3^vii—CA1—O3^xvii	70.5288 (18)
PT2^iv—CA1—PT2^xi	66.4218 (16)	CA1—PT2—CA1^xviii	126.8699
PT2^iv—CA1—O3	104.963 (3)	CA1—PT2—CA1^xix	101.5370 (6)
PT2^iv—CA1—O3^xii	140.7685 (6)	CA1—PT2—CA1^xx	101.5370 (6)
PT2^iv—CA1—O3^xiii	39.2315 (6)	CA1—PT2—O3	50.7685 (15)
PT2^iv—CA1—O3^xiv	104.963 (3)	CA1—PT2—O3^xii	50.7685 (15)
PT2^iv—CA1—O3^xv	75.037 (3)	CA1—PT2—O3^xxii	129.2315 (15)
PT2^iv—CA1—O3^xvi	39.2315 (6)	CA1—PT2—O3^xxiii	129.2315 (15)
PT2^iv—CA1—O3^vii	140.7685 (6)	CA1^xviii—PT2—CA1^xix	101.5370 (6)
PT2^iv—CA1—O3^xvii	75.037 (3)	CA1^xviii—PT2—CA1^xx	101.5370 (6)
PT2^v—CA1—PT2^vi	180.0	CA1^xviii—PT2—O3	129.2315 (15)
PT2^v—CA1—PT2^vii	53.130 (3)	CA1^xviii—PT2—O3^xii	129.2315 (15)
PT2^v—CA1—PT2^viii	113.5782 (3)	CA1^xviii—PT2—O3^xxii	50.7685 (15)
PT2^v—CA1—PT2^ix	113.5782 (3)	CA1^xviii—PT2—O3^xxiii	50.7685 (15)
PT2^v—CA1—PT2^x	113.5782 (16)	CA1^xix—PT2—CA1^xx	126.870 (3)
PT2^v—CA1—PT2^xi	66.4218 (16)	CA1^xix—PT2—O3	129.232 (2)
PT2^v—CA1—O3	39.2315 (6)	CA1^xix—PT2—O3^xii	50.769 (2)
PT2^v—CA1—O3^xii	75.037 (3)	CA1^xix—PT2—O3^xxii	129.232 (2)
PT2^v—CA1—O3^xiii	104.963 (3)	CA1^xix—PT2—O3^xxiii	50.769 (2)
PT2^v—CA1—O3^xiv	39.2315 (6)	CA1^xx—PT2—O3	50.769 (2)
PT2^v—CA1—O3^xv	140.7685 (6)	CA1^xx—PT2—O3^xii	129.232 (2)
PT2^v—CA1—O3^xvi	104.963 (3)	CA1^xx—PT2—O3^xxii	50.769 (2)
PT2^v—CA1—O3^vii	75.037 (3)	CA1^xx—PT2—O3^xxiii	129.232 (2)
PT2^v—CA1—O3^xvii	140.7685 (6)	O3—PT2—O3^xii	90.000 (4)
PT2^vi—CA1—PT2^vii	126.870 (3)	O3—PT2—O3^xxii	90.000 (4)
PT2^vi—CA1—PT2^viii	66.4218 (3)	O3—PT2—O3^xxiii	180.0
PT2^vi—CA1—PT2^ix	66.4218 (3)	O3^xii—PT2—O3^xxii	180.0
PT2^vi—CA1—PT2^x	66.4218 (16)	O3^xii—PT2—O3^xxiii	90.000 (4)
PT2^vi—CA1—PT2^xi	113.5782 (16)	O3^xxii—PT2—O3^xxiii	90.000 (4)
PT2^vi—CA1—O3	140.7685 (6)	CA1—O3—CA1^xx	180.0
PT2^vi—CA1—O3^xii	104.963 (3)	CA1—O3—PT2	90.000 (3)
PT2^vi—CA1—O3^xiii	75.037 (3)	CA1—O3—PT2^iii	90.000 (3)
PT2^vi—CA1—O3^xiv	140.7685 (6)	CA1—O3—PT2^v	90.0
PT2^vi—CA1—O3^xv	39.2315 (6)	CA1^xx—O3—PT2	90.000 (3)
PT2^vi—CA1—O3^xvi	75.037 (3)	CA1^xx—O3—PT2^iii	90.000 (3)
PT2^vi—CA1—O3^vii	104.963 (3)	CA1^xx—O3—PT2^v	90.0
PT2^vi—CA1—O3^xvii	39.2315 (6)	PT2—O3—PT2^iii	120.000 (2)
PT2^vii—CA1—PT2^viii	113.5782 (3)	PT2—O3—PT2^v	120.0000 (11)
PT2^vii—CA1—PT2^ix	113.5782 (3)	PT2^iii—O3—PT2^v	120.0000 (11)

Symmetry codes: (i) x, y−1, z; (ii) z, x, y−1; (iii) z, x, y; (iv) y−1, z, x; (v) y, z, x; (vi) y−1, −z, −x; (vii) y, −z, −x; (viii) −x, y−1, −z; (ix) −x, y, −z; (x) −z, −x, y−1; (xi) −z, −x, y; (xii) x, y, −z; (xiii) −z, x, y; (xiv) y, −z, x; (xv) −z, x, −y; (xvi) −y, −z, x; (xvii) y−1/2, x−1/2, z−1/2; (xviii) x, y+1, z; (xix) y+1/2, x+1/2, z−1/2; (xx) y+1/2, x+1/2, z+1/2; (xxi) −x+1, y, −z; (xxii) y, −z+1, x; (xxiii) y, −z+1, −x.

(HRPD44874_phase_3)

Crystal data

CaH2O2	c = 4.928 (7) Å
Mr = 74.09	V = 55.92 (11) Å^3
Trigonal, P3m1	Z = 1
a = 3.620 (6) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.5	0.01*
O2	0.33333	0.66667	0.23352	0.01*
H3	0.33333	0.66667	0.38656	0.01*

Geometric parameters (Å, º)

CA1—CA1^i	3.620 (6)	CA1—H3^iii	2.163 (3)
CA1—CA1^ii	3.620 (6)	CA1—H3	2.163 (3)
CA1—CA1^iii	3.620 (6)	CA1—H3^vii	2.163 (3)
CA1—CA1^iv	3.620 (6)	CA1—H3^viii	2.163 (3)
CA1—CA1^v	3.620 (6)	CA1—H3^ix	2.163 (3)
CA1—CA1^vi	3.620 (6)	O2—CA1	2.468 (3)
CA1—O2^i	2.468 (3)	O2—CA1^iv	2.468 (3)
CA1—O2^iii	2.468 (3)	O2—CA1^vi	2.468 (3)
CA1—O2	2.468 (3)	O2—H3	0.7541 (11)
CA1—O2^vii	2.468 (3)	H3—CA1	2.163 (3)
CA1—O2^viii	2.468 (3)	H3—CA1^iv	2.163 (3)
CA1—O2^ix	2.468 (3)	H3—CA1^vi	2.163 (3)
CA1—H3^i	2.163 (3)	H3—O2	0.7541 (11)
CA1^i—CA1—CA1^ii	60.0	CA1^vi—CA1—H3	33.216 (13)
CA1^i—CA1—CA1^iii	60.0	CA1^vi—CA1—H3^vii	146.784 (13)
CA1^i—CA1—CA1^iv	120.0	CA1^vi—CA1—H3^viii	90.0
CA1^i—CA1—CA1^v	120.0	CA1^vi—CA1—H3^ix	33.216 (13)
CA1^i—CA1—CA1^vi	180.0	O2^i—CA1—O2^iii	94.33 (8)
CA1^i—CA1—O2^i	42.84 (4)	O2^i—CA1—O2	94.33 (8)
CA1^i—CA1—O2^iii	90.0	O2^i—CA1—O2^vii	85.67 (8)
CA1^i—CA1—O2	137.16 (4)	O2^i—CA1—O2^viii	85.67 (8)
CA1^i—CA1—O2^vii	42.84 (4)	O2^i—CA1—O2^ix	180.0
CA1^i—CA1—O2^viii	90.0	O2^i—CA1—H3^i	17.17 (3)
CA1^i—CA1—O2^ix	137.16 (4)	O2^i—CA1—H3^iii	105.75 (5)
CA1^i—CA1—H3^i	33.216 (13)	O2^i—CA1—H3	105.75 (5)
CA1^i—CA1—H3^iii	90.0	O2^i—CA1—H3^vii	74.25 (5)
CA1^i—CA1—H3	146.784 (13)	O2^i—CA1—H3^viii	74.25 (5)
CA1^i—CA1—H3^vii	33.216 (13)	O2^i—CA1—H3^ix	162.83 (3)
CA1^i—CA1—H3^viii	90.0	O2^iii—CA1—O2	94.33 (8)
CA1^i—CA1—H3^ix	146.784 (13)	O2^iii—CA1—O2^vii	85.67 (8)
CA1^ii—CA1—CA1^iii	120.0	O2^iii—CA1—O2^viii	180.0
CA1^ii—CA1—CA1^iv	60.0	O2^iii—CA1—O2^ix	85.67 (8)
CA1^ii—CA1—CA1^v	180.0	O2^iii—CA1—H3^i	105.75 (5)
CA1^ii—CA1—CA1^vi	120.0	O2^iii—CA1—H3^iii	17.17 (3)
CA1^ii—CA1—O2^i	42.84 (4)	O2^iii—CA1—H3	105.75 (5)
CA1^ii—CA1—O2^iii	137.16 (4)	O2^iii—CA1—H3^vii	74.25 (5)
CA1^ii—CA1—O2	90.0	O2^iii—CA1—H3^viii	162.83 (3)
CA1^ii—CA1—O2^vii	90.0	O2^iii—CA1—H3^ix	74.25 (5)
CA1^ii—CA1—O2^viii	42.84 (4)	O2—CA1—O2^vii	180.0
CA1^ii—CA1—O2^ix	137.16 (4)	O2—CA1—O2^viii	85.67 (8)
CA1^ii—CA1—H3^i	33.216 (13)	O2—CA1—O2^ix	85.67 (8)
CA1^ii—CA1—H3^iii	146.784 (13)	O2—CA1—H3^i	105.75 (5)
CA1^ii—CA1—H3	89.9999	O2—CA1—H3^iii	105.75 (5)
CA1^ii—CA1—H3^vii	90.0001	O2—CA1—H3	17.17 (3)
CA1^ii—CA1—H3^viii	33.216 (13)	O2—CA1—H3^vii	162.83 (3)
CA1^ii—CA1—H3^ix	146.784 (13)	O2—CA1—H3^viii	74.25 (5)
CA1^iii—CA1—CA1^iv	180.0	O2—CA1—H3^ix	74.25 (5)
CA1^iii—CA1—CA1^v	60.0	O2^vii—CA1—O2^viii	94.33 (8)
CA1^iii—CA1—CA1^vi	120.0	O2^vii—CA1—O2^ix	94.33 (8)
CA1^iii—CA1—O2^i	90.0	O2^vii—CA1—H3^i	74.25 (5)
CA1^iii—CA1—O2^iii	42.84 (4)	O2^vii—CA1—H3^iii	74.25 (5)
CA1^iii—CA1—O2	137.16 (4)	O2^vii—CA1—H3	162.83 (3)
CA1^iii—CA1—O2^vii	42.84 (4)	O2^vii—CA1—H3^vii	17.17 (3)
CA1^iii—CA1—O2^viii	137.16 (4)	O2^vii—CA1—H3^viii	105.75 (5)
CA1^iii—CA1—O2^ix	90.0	O2^vii—CA1—H3^ix	105.75 (5)
CA1^iii—CA1—H3^i	90.0	O2^viii—CA1—O2^ix	94.33 (8)
CA1^iii—CA1—H3^iii	33.216 (13)	O2^viii—CA1—H3^i	74.25 (5)
CA1^iii—CA1—H3	146.784 (13)	O2^viii—CA1—H3^iii	162.83 (3)
CA1^iii—CA1—H3^vii	33.216 (13)	O2^viii—CA1—H3	74.25 (5)
CA1^iii—CA1—H3^viii	146.784 (13)	O2^viii—CA1—H3^vii	105.75 (5)
CA1^iii—CA1—H3^ix	90.0	O2^viii—CA1—H3^viii	17.17 (3)
CA1^iv—CA1—CA1^v	120.0	O2^viii—CA1—H3^ix	105.75 (5)
CA1^iv—CA1—CA1^vi	60.0	O2^ix—CA1—H3^i	162.83 (3)
CA1^iv—CA1—O2^i	90.0	O2^ix—CA1—H3^iii	74.25 (5)
CA1^iv—CA1—O2^iii	137.16 (4)	O2^ix—CA1—H3	74.25 (5)
CA1^iv—CA1—O2	42.84 (4)	O2^ix—CA1—H3^vii	105.75 (5)
CA1^iv—CA1—O2^vii	137.16 (4)	O2^ix—CA1—H3^viii	105.75 (5)
CA1^iv—CA1—O2^viii	42.84 (4)	O2^ix—CA1—H3^ix	17.17 (3)
CA1^iv—CA1—O2^ix	90.0	H3^i—CA1—H3^iii	113.57 (3)
CA1^iv—CA1—H3^i	90.0	H3^i—CA1—H3	113.57 (3)
CA1^iv—CA1—H3^iii	146.784 (13)	H3^i—CA1—H3^vii	66.43 (3)
CA1^iv—CA1—H3	33.216 (13)	H3^i—CA1—H3^viii	66.43 (3)
CA1^iv—CA1—H3^vii	146.784 (13)	H3^i—CA1—H3^ix	180.0
CA1^iv—CA1—H3^viii	33.216 (13)	H3^iii—CA1—H3	113.57 (3)
CA1^iv—CA1—H3^ix	90.0	H3^iii—CA1—H3^vii	66.43 (3)
CA1^v—CA1—CA1^vi	60.0	H3^iii—CA1—H3^viii	180.0
CA1^v—CA1—O2^i	137.16 (4)	H3^iii—CA1—H3^ix	66.43 (3)
CA1^v—CA1—O2^iii	42.84 (4)	H3—CA1—H3^vii	180.0
CA1^v—CA1—O2	90.0	H3—CA1—H3^viii	66.43 (3)
CA1^v—CA1—O2^vii	90.0	H3—CA1—H3^ix	66.43 (3)
CA1^v—CA1—O2^viii	137.16 (4)	H3^vii—CA1—H3^viii	113.57 (3)
CA1^v—CA1—O2^ix	42.84 (4)	H3^vii—CA1—H3^ix	113.57 (3)
CA1^v—CA1—H3^i	146.784 (13)	H3^viii—CA1—H3^ix	113.57 (3)
CA1^v—CA1—H3^iii	33.216 (13)	CA1—O2—CA1^iv	94.33 (8)
CA1^v—CA1—H3	90.0001	CA1—O2—CA1^vi	94.33 (8)
CA1^v—CA1—H3^vii	89.9999	CA1—O2—H3	57.86 (6)
CA1^v—CA1—H3^viii	146.784 (13)	CA1^iv—O2—CA1^vi	94.33 (8)
CA1^v—CA1—H3^ix	33.216 (13)	CA1^iv—O2—H3	57.86 (6)
CA1^vi—CA1—O2^i	137.16 (4)	CA1^vi—O2—H3	57.86 (6)
CA1^vi—CA1—O2^iii	90.0	CA1—H3—CA1^iv	113.57 (3)
CA1^vi—CA1—O2	42.84 (4)	CA1—H3—CA1^vi	113.57 (3)
CA1^vi—CA1—O2^vii	137.16 (4)	CA1—H3—O2	104.98 (3)
CA1^vi—CA1—O2^viii	90.0	CA1^iv—H3—CA1^vi	113.57 (3)
CA1^vi—CA1—O2^ix	42.84 (4)	CA1^iv—H3—O2	104.98 (3)
CA1^vi—CA1—H3^i	146.784 (13)	CA1^vi—H3—O2	104.98 (3)
CA1^vi—CA1—H3^iii	90.0

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x+1, y+1, z; (vii) −x, −y, −z+1; (viii) −x, −y+1, −z+1; (ix) −x+1, −y+1, −z+1.

(HRPD44874_phase_4)

Crystal data

V	a = 3.0442 (6) Å
Mr = 50.94	V = 28.21 (2) Å^3
Cubic, Im3m	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
V1	0.0	0.0	0.0	0.01*

Geometric parameters (Å, º)

V1—V1^i	3.0442 (6)	V1—V1^viii	2.6363 (4)
V1—V1^ii	3.0442 (6)	V1—V1^ix	2.6363 (4)
V1—V1^iii	3.0442 (6)	V1—V1^x	2.6363 (4)
V1—V1^iv	3.0442 (6)	V1—V1^xi	2.6363 (4)
V1—V1^v	3.0442 (6)	V1—V1^xii	2.6363 (4)
V1—V1^vi	3.0442 (6)	V1—V1^xiii	2.6363 (4)
V1—V1^vii	2.6363 (4)	V1—V1^xiv	2.6363 (4)
V1^vii—V1—V1^viii	70.529 (15)	V1^ix—V1—V1^xi	109.471 (15)
V1^vii—V1—V1^ix	70.529 (8)	V1^ix—V1—V1^xii	180.0
V1^vii—V1—V1^x	109.471 (8)	V1^ix—V1—V1^xiii	70.529 (8)
V1^vii—V1—V1^xi	70.529 (8)	V1^ix—V1—V1^xiv	109.471 (8)
V1^vii—V1—V1^xii	109.471 (8)	V1^x—V1—V1^xi	180.0
V1^vii—V1—V1^xiii	109.471 (15)	V1^x—V1—V1^xii	109.471 (15)
V1^vii—V1—V1^xiv	180.0	V1^x—V1—V1^xiii	109.471 (8)
V1^viii—V1—V1^ix	109.471 (8)	V1^x—V1—V1^xiv	70.529 (8)
V1^viii—V1—V1^x	70.529 (8)	V1^xi—V1—V1^xii	70.529 (15)
V1^viii—V1—V1^xi	109.471 (8)	V1^xi—V1—V1^xiii	70.529 (8)
V1^viii—V1—V1^xii	70.529 (8)	V1^xi—V1—V1^xiv	109.471 (8)
V1^viii—V1—V1^xiii	180.0	V1^xii—V1—V1^xiii	109.471 (8)
V1^viii—V1—V1^xiv	109.471 (15)	V1^xii—V1—V1^xiv	70.529 (8)
V1^ix—V1—V1^x	70.529 (15)	V1^xiii—V1—V1^xiv	70.529 (15)

Symmetry codes: (i) x−1, y, z; (ii) x, y−1, z; (iii) x, y, z−1; (iv) x, y, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x−1/2, y−1/2, z−1/2; (viii) x−1/2, y−1/2, z+1/2; (ix) x−1/2, y+1/2, z−1/2; (x) x−1/2, y+1/2, z+1/2; (xi) x+1/2, y−1/2, z−1/2; (xii) x+1/2, y−1/2, z+1/2; (xiii) x+1/2, y+1/2, z−1/2; (xiv) x+1/2, y+1/2, z+1/2.

(HRPD44874_phase_5)

Crystal data

Al	a = 4.04153 Å
Mr = 26.98	V = 66.01 Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
AL1	0.0	0.0	0.0	0.025*

Geometric parameters (Å, º)

AL1—AL1^i	2.8578	AL1—AL1^vii	2.8578
AL1—AL1^ii	2.8578	AL1—AL1^viii	2.8578
AL1—AL1^iii	2.8578	AL1—AL1^ix	2.8578
AL1—AL1^iv	2.8578	AL1—AL1^x	2.8578
AL1—AL1^v	2.8578	AL1—AL1^xi	2.8578
AL1—AL1^vi	2.8578	AL1—AL1^xii	2.8578
AL1^i—AL1—AL1^ii	90.0	AL1^iv—AL1—AL1^viii	60.0
AL1^i—AL1—AL1^iii	90.0	AL1^iv—AL1—AL1^ix	120.0
AL1^i—AL1—AL1^iv	180.0	AL1^iv—AL1—AL1^x	60.0
AL1^i—AL1—AL1^v	60.0	AL1^iv—AL1—AL1^xi	120.0
AL1^i—AL1—AL1^vi	120.0	AL1^iv—AL1—AL1^xii	60.0
AL1^i—AL1—AL1^vii	60.0	AL1^v—AL1—AL1^vi	90.0
AL1^i—AL1—AL1^viii	120.0	AL1^v—AL1—AL1^vii	90.0
AL1^i—AL1—AL1^ix	60.0	AL1^v—AL1—AL1^viii	180.0
AL1^i—AL1—AL1^x	120.0	AL1^v—AL1—AL1^ix	60.0
AL1^i—AL1—AL1^xi	60.0	AL1^v—AL1—AL1^x	60.0
AL1^i—AL1—AL1^xii	120.0	AL1^v—AL1—AL1^xi	120.0
AL1^ii—AL1—AL1^iii	180.0	AL1^v—AL1—AL1^xii	120.0
AL1^ii—AL1—AL1^iv	90.0	AL1^vi—AL1—AL1^vii	180.0
AL1^ii—AL1—AL1^v	120.0	AL1^vi—AL1—AL1^viii	90.0
AL1^ii—AL1—AL1^vi	60.0	AL1^vi—AL1—AL1^ix	60.0
AL1^ii—AL1—AL1^vii	120.0	AL1^vi—AL1—AL1^x	60.0
AL1^ii—AL1—AL1^viii	60.0	AL1^vi—AL1—AL1^xi	120.0
AL1^ii—AL1—AL1^ix	60.0	AL1^vi—AL1—AL1^xii	120.0
AL1^ii—AL1—AL1^x	120.0	AL1^vii—AL1—AL1^viii	90.0
AL1^ii—AL1—AL1^xi	60.0	AL1^vii—AL1—AL1^ix	120.0
AL1^ii—AL1—AL1^xii	120.0	AL1^vii—AL1—AL1^x	120.0
AL1^iii—AL1—AL1^iv	90.0	AL1^vii—AL1—AL1^xi	60.0
AL1^iii—AL1—AL1^v	60.0	AL1^vii—AL1—AL1^xii	60.0
AL1^iii—AL1—AL1^vi	120.0	AL1^viii—AL1—AL1^ix	120.0
AL1^iii—AL1—AL1^vii	60.0	AL1^viii—AL1—AL1^x	120.0
AL1^iii—AL1—AL1^viii	120.0	AL1^viii—AL1—AL1^xi	60.0
AL1^iii—AL1—AL1^ix	120.0	AL1^viii—AL1—AL1^xii	60.0
AL1^iii—AL1—AL1^x	60.0	AL1^ix—AL1—AL1^x	90.0
AL1^iii—AL1—AL1^xi	120.0	AL1^ix—AL1—AL1^xi	90.0
AL1^iii—AL1—AL1^xii	60.0	AL1^ix—AL1—AL1^xii	180.0
AL1^iv—AL1—AL1^v	120.0	AL1^x—AL1—AL1^xi	180.0
AL1^iv—AL1—AL1^vi	60.0	AL1^x—AL1—AL1^xii	90.0
AL1^iv—AL1—AL1^vii	120.0	AL1^xi—AL1—AL1^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

 

(HRPD44877_phase_1)

Crystal data

CaO3Pt	b = 9.96857 (7) Å
Mr = 283.17	c = 7.39322 (5) Å
Orthorhombic, Cmcm	V = 231.39 (1) Å^3
a = 3.139658 (19) Å	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.2515 (3)	0.25	0.0179 (6)*
PT2	0.0	0.0	0.0	0.0078 (3)*
O1	0.5	0.4198 (3)	0.25	0.0139 (5)*
O2	0.5	0.12792 (17)	0.0478 (2)	0.0121 (4)*

Geometric parameters (Å, º)

CA1—CA1^i	3.1397 (1)	PT2—CA1^xiv	3.466 (2)
CA1—CA1^ii	3.1397 (1)	PT2—CA1^xv	3.466 (2)
CA1—CA1^iii	4.0163 (1)	PT2—CA1^iii	3.466 (2)
CA1—CA1^iv	4.0163 (1)	PT2—CA1^v	3.466 (2)
CA1—CA1^v	4.0163 (1)	PT2—PT2^i	3.1397 (1)
CA1—CA1^vi	4.0163 (1)	PT2—PT2^ii	3.1397 (1)
CA1—PT2	3.115 (3)	PT2—O1^xiv	2.0137 (11)
CA1—PT2^vii	3.115 (3)	PT2—O1^iii	2.0137 (11)
CA1—PT2^viii	3.466 (2)	PT2—O2^i	2.0531 (11)
CA1—PT2^ix	3.466 (2)	PT2—O2	2.0531 (11)
CA1—PT2^iv	3.466 (2)	PT2—O2^xvi	2.0531 (11)
CA1—PT2^vi	3.466 (2)	PT2—O2^xvii	2.0531 (11)
CA1—O1^i	2.298 (3)	O1—CA1	2.298 (3)
CA1—O1	2.298 (3)	O1—CA1^ii	2.298 (3)
CA1—O2^i	2.494 (2)	O1—PT2^ix	2.0137 (11)
CA1—O2	2.494 (2)	O1—PT2^vi	2.0137 (11)
CA1—O2^x	2.494 (2)	O2—CA1	2.494 (2)
CA1—O2^xi	2.494 (2)	O2—CA1^ii	2.494 (2)
CA1—O2^iv	2.508 (2)	O2—CA1^v	2.508 (2)
CA1—O2^xii	2.508 (2)	O2—PT2	2.0531 (11)
PT2—CA1	3.115 (3)	O2—PT2^ii	2.0531 (11)
PT2—CA1^xiii	3.115 (3)
CA1^i—CA1—CA1^ii	180.0	O2^i—CA1—O2^xii	73.17 (5)
CA1^i—CA1—PT2	90.0	O2—CA1—O2^xviii	120.77 (15)
CA1^i—CA1—PT2^vii	90.0	O2—CA1—O2^xix	73.68 (9)
CA1^i—CA1—O1^i	46.90 (6)	O2—CA1—O2^iv	139.73 (3)
CA1^i—CA1—O1	133.10 (6)	O2—CA1—O2^xii	73.17 (5)
CA1^i—CA1—O2^i	50.98 (4)	O2^xviii—CA1—O2^xix	78.03 (7)
CA1^i—CA1—O2	129.02 (4)	O2^xviii—CA1—O2^iv	73.17 (5)
CA1^i—CA1—O2^xviii	50.98 (4)	O2^xviii—CA1—O2^xii	139.73 (3)
CA1^i—CA1—O2^xix	129.02 (4)	O2^xix—CA1—O2^iv	73.17 (5)
CA1^i—CA1—O2^iv	90.0	O2^xix—CA1—O2^xii	139.73 (3)
CA1^i—CA1—O2^xii	90.0	O2^iv—CA1—O2^xii	122.75 (14)
CA1^ii—CA1—PT2	90.0	CA1—PT2—CA1^xiii	180.0
CA1^ii—CA1—PT2^vii	90.0	CA1—PT2—O1^xiv	76.99 (7)
CA1^ii—CA1—O1^i	133.10 (6)	CA1—PT2—O1^iii	103.01 (7)
CA1^ii—CA1—O1	46.90 (6)	CA1—PT2—O2^i	52.98 (4)
CA1^ii—CA1—O2^i	129.02 (4)	CA1—PT2—O2	52.98 (4)
CA1^ii—CA1—O2	50.98 (4)	CA1—PT2—O2^xvi	127.02 (4)
CA1^ii—CA1—O2^xviii	129.02 (4)	CA1—PT2—O2^xvii	127.02 (4)
CA1^ii—CA1—O2^xix	50.98 (4)	CA1^xiii—PT2—O1^xiv	103.01 (7)
CA1^ii—CA1—O2^iv	90.0	CA1^xiii—PT2—O1^iii	76.99 (7)
CA1^ii—CA1—O2^xii	90.0	CA1^xiii—PT2—O2^i	127.02 (4)
PT2—CA1—PT2^vii	72.79 (7)	CA1^xiii—PT2—O2	127.02 (4)
PT2—CA1—O1^i	126.00 (3)	CA1^xiii—PT2—O2^xvi	52.98 (4)
PT2—CA1—O1	126.00 (3)	CA1^xiii—PT2—O2^xvii	52.98 (4)
PT2—CA1—O2^i	41.10 (5)	O1^xiv—PT2—O1^iii	180.0
PT2—CA1—O2	41.10 (5)	O1^xiv—PT2—O2^i	95.08 (5)
PT2—CA1—O2^xviii	87.59 (9)	O1^xiv—PT2—O2	95.08 (5)
PT2—CA1—O2^xix	87.59 (9)	O1^xiv—PT2—O2^xvi	84.92 (5)
PT2—CA1—O2^iv	155.02 (10)	O1^xiv—PT2—O2^xvii	84.92 (5)
PT2—CA1—O2^xii	82.23 (5)	O1^iii—PT2—O2^i	84.92 (5)
PT2^vii—CA1—O1^i	126.00 (3)	O1^iii—PT2—O2	84.92 (5)
PT2^vii—CA1—O1	126.00 (3)	O1^iii—PT2—O2^xvi	95.08 (5)
PT2^vii—CA1—O2^i	87.59 (9)	O1^iii—PT2—O2^xvii	95.08 (5)
PT2^vii—CA1—O2	87.59 (9)	O2^i—PT2—O2	99.75 (7)
PT2^vii—CA1—O2^xviii	41.10 (5)	O2^i—PT2—O2^xvi	80.25 (7)
PT2^vii—CA1—O2^xix	41.10 (5)	O2^i—PT2—O2^xvii	180.0
PT2^vii—CA1—O2^iv	82.23 (5)	O2—PT2—O2^xvi	180.0
PT2^vii—CA1—O2^xii	155.02 (10)	O2—PT2—O2^xvii	80.25 (7)
O1^i—CA1—O1	86.20 (13)	O2^xvi—PT2—O2^xvii	99.75 (7)
O1^i—CA1—O2^i	86.03 (5)	CA1—O1—CA1^ii	86.20 (13)
O1^i—CA1—O2	142.28 (6)	CA1—O1—PT2^ix	106.84 (4)
O1^i—CA1—O2^xviii	86.03 (5)	CA1—O1—PT2^vi	106.84 (4)
O1^i—CA1—O2^xix	142.28 (6)	CA1^ii—O1—PT2^ix	106.84 (4)
O1^i—CA1—O2^iv	69.52 (6)	CA1^ii—O1—PT2^vi	106.84 (4)
O1^i—CA1—O2^xii	69.52 (6)	PT2^ix—O1—PT2^vi	133.24 (14)
O1—CA1—O2^i	142.28 (6)	CA1—O2—CA1^ii	78.03 (7)
O1—CA1—O2	86.03 (5)	CA1—O2—CA1^v	106.83 (5)
O1—CA1—O2^xviii	142.28 (6)	CA1—O2—PT2	85.91 (5)
O1—CA1—O2^xix	86.03 (5)	CA1—O2—PT2^ii	153.05 (8)
O1—CA1—O2^iv	69.52 (6)	CA1^ii—O2—CA1^v	106.83 (5)
O1—CA1—O2^xii	69.52 (6)	CA1^ii—O2—PT2	153.05 (8)
O2^i—CA1—O2	78.03 (7)	CA1^ii—O2—PT2^ii	85.91 (5)
O2^i—CA1—O2^xviii	73.68 (9)	CA1^v—O2—PT2	98.43 (6)
O2^i—CA1—O2^xix	120.77 (15)	CA1^v—O2—PT2^ii	98.43 (6)
O2^i—CA1—O2^iv	139.73 (3)	PT2—O2—PT2^ii	99.75 (7)

Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x, −y, z+1/2; (viii) x−1/2, y+1/2, z; (ix) x+1/2, y+1/2, z; (x) −x, y, −z+1/2; (xi) −x+1, y, −z+1/2; (xii) −x−1/2, −y−1/2, −z; (xiii) x, −y, z−1/2; (xiv) x−1/2, y−1/2, z; (xv) x+1/2, y−1/2, z; (xvi) −x, −y, −z; (xvii) −x+1, −y, −z; (xviii) −x−1, y−1, −z+3/2; (xix) −x, y−1, −z+3/2.

(HRPD44877_phase_2)

Crystal data

CaO4Pt3	a = 5.7293 (2) Å
Mr = 689.35	V = 188.07 (2) Å^3
Cubic, Pm3n	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.0	0.014 (6)*
PT2	0.25	0.5	0.0	0.0078 (16)*
O3	0.25	0.25	0.25	0.019 (3)*

Geometric parameters (Å, º)

CA1—PT2^i	3.2028 (1)	CA1—O3^vii	2.4809 (1)
CA1—PT2	3.2028 (1)	CA1—O3^xvii	2.4809 (1)
CA1—PT2^ii	3.2028 (1)	PT2—CA1	3.2028 (1)
CA1—PT2^iii	3.2028 (1)	PT2—CA1^xviii	3.2028 (1)
CA1—PT2^iv	3.2028 (1)	PT2—CA1^xix	3.2028 (1)
CA1—PT2^v	3.2028 (1)	PT2—CA1^xx	3.2028 (1)
CA1—PT2^vi	3.2028 (1)	PT2—PT2^ix	2.8647 (1)
CA1—PT2^vii	3.2028 (1)	PT2—PT2^xxi	2.8647 (1)
CA1—PT2^viii	3.2028 (1)	PT2—O3	2.0256 (1)
CA1—PT2^ix	3.2028 (1)	PT2—O3^xii	2.0256 (1)
CA1—PT2^x	3.2028 (1)	PT2—O3^xxii	2.0256 (1)
CA1—PT2^xi	3.2028 (1)	PT2—O3^xxiii	2.0256 (1)
CA1—O3	2.4809 (1)	O3—CA1	2.4809 (1)
CA1—O3^xii	2.4809 (1)	O3—CA1^xx	2.4809 (1)
CA1—O3^xiii	2.4809 (1)	O3—PT2	2.0256 (1)
CA1—O3^xiv	2.4809 (1)	O3—PT2^iii	2.0256 (1)
CA1—O3^xv	2.4809 (1)	O3—PT2^v	2.0256 (1)
CA1—O3^xvi	2.4809 (1)
PT2^i—CA1—PT2	126.8699	PT2^vii—CA1—PT2^x	66.4218 (12)
PT2^i—CA1—PT2^ii	113.5782 (10)	PT2^vii—CA1—PT2^xi	113.5782 (12)
PT2^i—CA1—PT2^iii	113.5782 (10)	PT2^vii—CA1—O3	75.0368 (19)
PT2^i—CA1—PT2^iv	113.5782 (2)	PT2^vii—CA1—O3^xii	39.2315 (5)
PT2^i—CA1—PT2^v	66.4218 (2)	PT2^vii—CA1—O3^xiii	140.7685 (5)
PT2^i—CA1—PT2^vi	113.5782 (2)	PT2^vii—CA1—O3^xiv	75.0368 (19)
PT2^i—CA1—PT2^vii	66.4218 (2)	PT2^vii—CA1—O3^xv	104.9632 (19)
PT2^i—CA1—PT2^viii	53.1301	PT2^vii—CA1—O3^xvi	140.7685 (5)
PT2^i—CA1—PT2^ix	180.0	PT2^vii—CA1—O3^vii	39.2315 (5)
PT2^i—CA1—PT2^x	66.4218 (10)	PT2^vii—CA1—O3^xvii	104.9632 (19)
PT2^i—CA1—PT2^xi	66.4218 (10)	PT2^viii—CA1—PT2^ix	126.8699
PT2^i—CA1—O3	104.9632 (3)	PT2^viii—CA1—PT2^x	66.4218 (10)
PT2^i—CA1—O3^xii	104.9632 (3)	PT2^viii—CA1—PT2^xi	66.4218 (10)
PT2^i—CA1—O3^xiii	140.7685 (12)	PT2^viii—CA1—O3	140.7685 (12)
PT2^i—CA1—O3^xiv	39.2315 (12)	PT2^viii—CA1—O3^xii	140.7685 (12)
PT2^i—CA1—O3^xv	140.7685 (12)	PT2^viii—CA1—O3^xiii	104.9632 (3)
PT2^i—CA1—O3^xvi	75.0368 (3)	PT2^viii—CA1—O3^xiv	75.0368 (3)
PT2^i—CA1—O3^vii	39.2315 (12)	PT2^viii—CA1—O3^xv	104.9632 (3)
PT2^i—CA1—O3^xvii	75.0368 (3)	PT2^viii—CA1—O3^xvi	39.2315 (12)
PT2—CA1—PT2^ii	66.4218 (10)	PT2^viii—CA1—O3^vii	75.0368 (3)
PT2—CA1—PT2^iii	66.4218 (10)	PT2^viii—CA1—O3^xvii	39.2315 (12)
PT2—CA1—PT2^iv	113.5782 (2)	PT2^ix—CA1—PT2^x	113.5782 (10)
PT2—CA1—PT2^v	66.4218 (2)	PT2^ix—CA1—PT2^xi	113.5782 (10)
PT2—CA1—PT2^vi	113.5782 (2)	PT2^ix—CA1—O3	75.0368 (3)
PT2—CA1—PT2^vii	66.4218 (2)	PT2^ix—CA1—O3^xii	75.0368 (3)
PT2—CA1—PT2^viii	180.0	PT2^ix—CA1—O3^xiii	39.2315 (12)
PT2—CA1—PT2^ix	53.1301	PT2^ix—CA1—O3^xiv	140.7685 (12)
PT2—CA1—PT2^x	113.5782 (10)	PT2^ix—CA1—O3^xv	39.2315 (12)
PT2—CA1—PT2^xi	113.5782 (10)	PT2^ix—CA1—O3^xvi	104.9632 (3)
PT2—CA1—O3	39.2315 (12)	PT2^ix—CA1—O3^vii	140.7685 (12)
PT2—CA1—O3^xii	39.2315 (12)	PT2^ix—CA1—O3^xvii	104.9632 (3)
PT2—CA1—O3^xiii	75.0368 (3)	PT2^x—CA1—PT2^xi	126.870 (2)
PT2—CA1—O3^xiv	104.9632 (3)	PT2^x—CA1—O3	140.7685 (7)
PT2—CA1—O3^xv	75.0368 (3)	PT2^x—CA1—O3^xii	75.037 (2)
PT2—CA1—O3^xvi	140.7685 (12)	PT2^x—CA1—O3^xiii	140.7685 (7)
PT2—CA1—O3^vii	104.9632 (3)	PT2^x—CA1—O3^xiv	104.963 (2)
PT2—CA1—O3^xvii	140.7685 (12)	PT2^x—CA1—O3^xv	75.037 (2)
PT2^ii—CA1—PT2^iii	126.870 (2)	PT2^x—CA1—O3^xvi	104.963 (2)
PT2^ii—CA1—PT2^iv	113.5782 (12)	PT2^x—CA1—O3^vii	39.2315 (7)
PT2^ii—CA1—PT2^v	113.5782 (12)	PT2^x—CA1—O3^xvii	39.2315 (7)
PT2^ii—CA1—PT2^vi	66.4218 (12)	PT2^xi—CA1—O3	75.037 (2)
PT2^ii—CA1—PT2^vii	66.4218 (12)	PT2^xi—CA1—O3^xii	140.7685 (7)
PT2^ii—CA1—PT2^viii	113.5782 (10)	PT2^xi—CA1—O3^xiii	75.037 (2)
PT2^ii—CA1—PT2^ix	66.4218 (10)	PT2^xi—CA1—O3^xiv	39.2315 (7)
PT2^ii—CA1—PT2^x	53.130 (2)	PT2^xi—CA1—O3^xv	140.7685 (7)
PT2^ii—CA1—PT2^xi	180.0	PT2^xi—CA1—O3^xvi	39.2315 (7)
PT2^ii—CA1—O3	104.963 (2)	PT2^xi—CA1—O3^vii	104.963 (2)
PT2^ii—CA1—O3^xii	39.2315 (7)	PT2^xi—CA1—O3^xvii	104.963 (2)
PT2^ii—CA1—O3^xiii	104.963 (2)	O3—CA1—O3^xii	70.529 (3)
PT2^ii—CA1—O3^xiv	140.7685 (7)	O3—CA1—O3^xiii	70.5288 (13)
PT2^ii—CA1—O3^xv	39.2315 (7)	O3—CA1—O3^xiv	70.5288 (13)
PT2^ii—CA1—O3^xvi	140.7685 (7)	O3—CA1—O3^xv	109.4712 (13)
PT2^ii—CA1—O3^vii	75.037 (2)	O3—CA1—O3^xvi	109.471 (3)
PT2^ii—CA1—O3^xvii	75.037 (2)	O3—CA1—O3^vii	109.4712 (13)
PT2^iii—CA1—PT2^iv	66.4218 (12)	O3—CA1—O3^xvii	180.0
PT2^iii—CA1—PT2^v	66.4218 (12)	O3^xii—CA1—O3^xiii	109.4712 (13)
PT2^iii—CA1—PT2^vi	113.5782 (12)	O3^xii—CA1—O3^xiv	109.4712 (13)
PT2^iii—CA1—PT2^vii	113.5782 (12)	O3^xii—CA1—O3^xv	70.5288 (13)
PT2^iii—CA1—PT2^viii	113.5782 (10)	O3^xii—CA1—O3^xvi	180.0
PT2^iii—CA1—PT2^ix	66.4218 (10)	O3^xii—CA1—O3^vii	70.5288 (13)
PT2^iii—CA1—PT2^x	180.0	O3^xii—CA1—O3^xvii	109.471 (3)
PT2^iii—CA1—PT2^xi	53.130 (2)	O3^xiii—CA1—O3^xiv	109.471 (3)
PT2^iii—CA1—O3	39.2315 (7)	O3^xiii—CA1—O3^xv	70.529 (3)
PT2^iii—CA1—O3^xii	104.963 (2)	O3^xiii—CA1—O3^xvi	70.5288 (13)
PT2^iii—CA1—O3^xiii	39.2315 (7)	O3^xiii—CA1—O3^vii	180.0
PT2^iii—CA1—O3^xiv	75.037 (2)	O3^xiii—CA1—O3^xvii	109.4712 (13)
PT2^iii—CA1—O3^xv	104.963 (2)	O3^xiv—CA1—O3^xv	180.0
PT2^iii—CA1—O3^xvi	75.037 (2)	O3^xiv—CA1—O3^xvi	70.5288 (13)
PT2^iii—CA1—O3^vii	140.7685 (7)	O3^xiv—CA1—O3^vii	70.529 (3)
PT2^iii—CA1—O3^xvii	140.7685 (7)	O3^xiv—CA1—O3^xvii	109.4712 (13)
PT2^iv—CA1—PT2^v	126.870 (2)	O3^xv—CA1—O3^xvi	109.4712 (13)
PT2^iv—CA1—PT2^vi	53.130 (2)	O3^xv—CA1—O3^vii	109.471 (3)
PT2^iv—CA1—PT2^vii	180.0	O3^xv—CA1—O3^xvii	70.5288 (13)
PT2^iv—CA1—PT2^viii	66.4218 (2)	O3^xvi—CA1—O3^vii	109.4712 (13)
PT2^iv—CA1—PT2^ix	66.4218 (2)	O3^xvi—CA1—O3^xvii	70.529 (3)
PT2^iv—CA1—PT2^x	113.5782 (12)	O3^vii—CA1—O3^xvii	70.5288 (13)
PT2^iv—CA1—PT2^xi	66.4218 (12)	CA1—PT2—CA1^xviii	126.8699
PT2^iv—CA1—O3	104.9632 (19)	CA1—PT2—CA1^xix	101.5370 (5)
PT2^iv—CA1—O3^xii	140.7685 (5)	CA1—PT2—CA1^xx	101.5370 (5)
PT2^iv—CA1—O3^xiii	39.2315 (5)	CA1—PT2—O3	50.7685 (12)
PT2^iv—CA1—O3^xiv	104.9632 (19)	CA1—PT2—O3^xii	50.7685 (12)
PT2^iv—CA1—O3^xv	75.0368 (19)	CA1—PT2—O3^xxii	129.2315 (12)
PT2^iv—CA1—O3^xvi	39.2315 (5)	CA1—PT2—O3^xxiii	129.2315 (12)
PT2^iv—CA1—O3^vii	140.7685 (5)	CA1^xviii—PT2—CA1^xix	101.5370 (5)
PT2^iv—CA1—O3^xvii	75.0368 (19)	CA1^xviii—PT2—CA1^xx	101.5370 (5)
PT2^v—CA1—PT2^vi	180.0	CA1^xviii—PT2—O3	129.2315 (12)
PT2^v—CA1—PT2^vii	53.130 (2)	CA1^xviii—PT2—O3^xii	129.2315 (12)
PT2^v—CA1—PT2^viii	113.5782 (2)	CA1^xviii—PT2—O3^xxii	50.7685 (12)
PT2^v—CA1—PT2^ix	113.5782 (2)	CA1^xviii—PT2—O3^xxiii	50.7685 (12)
PT2^v—CA1—PT2^x	113.5782 (12)	CA1^xix—PT2—CA1^xx	126.870 (2)
PT2^v—CA1—PT2^xi	66.4218 (12)	CA1^xix—PT2—O3	129.2315 (16)
PT2^v—CA1—O3	39.2315 (5)	CA1^xix—PT2—O3^xii	50.7685 (16)
PT2^v—CA1—O3^xii	75.0368 (19)	CA1^xix—PT2—O3^xxii	129.2315 (16)
PT2^v—CA1—O3^xiii	104.9632 (19)	CA1^xix—PT2—O3^xxiii	50.7685 (16)
PT2^v—CA1—O3^xiv	39.2315 (5)	CA1^xx—PT2—O3	50.7685 (16)
PT2^v—CA1—O3^xv	140.7685 (5)	CA1^xx—PT2—O3^xii	129.2315 (16)
PT2^v—CA1—O3^xvi	104.9632 (19)	CA1^xx—PT2—O3^xxii	50.7685 (16)
PT2^v—CA1—O3^vii	75.0368 (19)	CA1^xx—PT2—O3^xxiii	129.2315 (16)
PT2^v—CA1—O3^xvii	140.7685 (5)	O3—PT2—O3^xii	90.000 (3)
PT2^vi—CA1—PT2^vii	126.870 (2)	O3—PT2—O3^xxii	90.000 (3)
PT2^vi—CA1—PT2^viii	66.4218 (2)	O3—PT2—O3^xxiii	180.0
PT2^vi—CA1—PT2^ix	66.4218 (2)	O3^xii—PT2—O3^xxii	180.0
PT2^vi—CA1—PT2^x	66.4218 (12)	O3^xii—PT2—O3^xxiii	90.000 (3)
PT2^vi—CA1—PT2^xi	113.5782 (12)	O3^xxii—PT2—O3^xxiii	90.000 (3)
PT2^vi—CA1—O3	140.7685 (5)	CA1—O3—CA1^xx	180.0
PT2^vi—CA1—O3^xii	104.9632 (19)	CA1—O3—PT2	90.000 (2)
PT2^vi—CA1—O3^xiii	75.0368 (19)	CA1—O3—PT2^iii	90.000 (2)
PT2^vi—CA1—O3^xiv	140.7685 (5)	CA1—O3—PT2^v	90.0
PT2^vi—CA1—O3^xv	39.2315 (5)	CA1^xx—O3—PT2	90.000 (2)
PT2^vi—CA1—O3^xvi	75.0368 (19)	CA1^xx—O3—PT2^iii	90.000 (2)
PT2^vi—CA1—O3^vii	104.9632 (19)	CA1^xx—O3—PT2^v	90.0
PT2^vi—CA1—O3^xvii	39.2315 (5)	PT2—O3—PT2^iii	120.0000 (16)
PT2^vii—CA1—PT2^viii	113.5782 (2)	PT2—O3—PT2^v	120.0000 (8)
PT2^vii—CA1—PT2^ix	113.5782 (2)	PT2^iii—O3—PT2^v	120.0000 (8)

Symmetry codes: (i) x, y−1, z; (ii) z, x, y−1; (iii) z, x, y; (iv) y−1, z, x; (v) y, z, x; (vi) y−1, −z, −x; (vii) y, −z, −x; (viii) −x, y−1, −z; (ix) −x, y, −z; (x) −z, −x, y−1; (xi) −z, −x, y; (xii) x, y, −z; (xiii) −z, x, y; (xiv) y, −z, x; (xv) −z, x, −y; (xvi) −y, −z, x; (xvii) y−1/2, x−1/2, z−1/2; (xviii) x, y+1, z; (xix) y+1/2, x+1/2, z−1/2; (xx) y+1/2, x+1/2, z+1/2; (xxi) −x+1, y, −z; (xxii) y, −z+1, x; (xxiii) y, −z+1, −x.

(HRPD44877_phase_3)

Crystal data

CaH2O2	c = 5.1000 (14) Å
Mr = 74.09	V = 54.62 (2) Å^3
Trigonal, P3m1	Z = 1
a = 3.7000 (11) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.5	0.025*
O2	0.33333	0.66667	0.233	0.025*
H3	0.33333	0.66667	0.395	0.025*

Geometric parameters (Å, º)

CA1—CA1^i	3.7000 (11)	CA1—H3^iii	2.2023 (6)
CA1—CA1^ii	3.7000 (11)	CA1—H3	2.2023 (6)
CA1—CA1^iii	3.7000 (11)	CA1—H3^vii	2.2023 (6)
CA1—CA1^iv	3.7000 (11)	CA1—H3^viii	2.2023 (6)
CA1—CA1^v	3.7000 (11)	CA1—H3^ix	2.2023 (6)
CA1—CA1^vi	3.7000 (11)	O2—CA1	2.5333 (6)
CA1—O2^i	2.5333 (6)	O2—CA1^iv	2.5333 (6)
CA1—O2^iii	2.5333 (6)	O2—CA1^vi	2.5333 (6)
CA1—O2	2.5333 (6)	O2—H3	0.8262 (2)
CA1—O2^vii	2.5333 (6)	H3—CA1	2.2023 (6)
CA1—O2^viii	2.5333 (6)	H3—CA1^iv	2.2023 (6)
CA1—O2^ix	2.5333 (6)	H3—CA1^vi	2.2023 (6)
CA1—H3^i	2.2023 (6)	H3—O2	0.8262 (2)
CA1^i—CA1—CA1^ii	60.0	CA1^vi—CA1—H3	32.856 (2)
CA1^i—CA1—CA1^iii	60.0	CA1^vi—CA1—H3^vii	147.144 (2)
CA1^i—CA1—CA1^iv	120.0	CA1^vi—CA1—H3^viii	90.0
CA1^i—CA1—CA1^v	120.0	CA1^vi—CA1—H3^ix	32.856 (2)
CA1^i—CA1—CA1^vi	180.0	O2^i—CA1—O2^iii	93.819 (14)
CA1^i—CA1—O2^i	43.090 (7)	O2^i—CA1—O2	93.819 (14)
CA1^i—CA1—O2^iii	90.0	O2^i—CA1—O2^vii	86.181 (14)
CA1^i—CA1—O2	136.910 (7)	O2^i—CA1—O2^viii	86.181 (14)
CA1^i—CA1—O2^vii	43.090 (7)	O2^i—CA1—O2^ix	180.0
CA1^i—CA1—O2^viii	90.0	O2^i—CA1—H3^i	18.442 (5)
CA1^i—CA1—O2^ix	136.910 (7)	O2^i—CA1—H3^iii	106.157 (9)
CA1^i—CA1—H3^i	32.856 (2)	O2^i—CA1—H3	106.157 (9)
CA1^i—CA1—H3^iii	90.0	O2^i—CA1—H3^vii	73.843 (9)
CA1^i—CA1—H3	147.144 (2)	O2^i—CA1—H3^viii	73.843 (9)
CA1^i—CA1—H3^vii	32.856 (2)	O2^i—CA1—H3^ix	161.558 (5)
CA1^i—CA1—H3^viii	90.0	O2^iii—CA1—O2	93.819 (14)
CA1^i—CA1—H3^ix	147.144 (2)	O2^iii—CA1—O2^vii	86.181 (14)
CA1^ii—CA1—CA1^iii	120.0	O2^iii—CA1—O2^viii	180.0
CA1^ii—CA1—CA1^iv	60.0	O2^iii—CA1—O2^ix	86.181 (14)
CA1^ii—CA1—CA1^v	180.0	O2^iii—CA1—H3^i	106.157 (9)
CA1^ii—CA1—CA1^vi	120.0	O2^iii—CA1—H3^iii	18.442 (5)
CA1^ii—CA1—O2^i	43.090 (7)	O2^iii—CA1—H3	106.157 (9)
CA1^ii—CA1—O2^iii	136.910 (7)	O2^iii—CA1—H3^vii	73.843 (9)
CA1^ii—CA1—O2	90.0	O2^iii—CA1—H3^viii	161.558 (5)
CA1^ii—CA1—O2^vii	90.0	O2^iii—CA1—H3^ix	73.843 (9)
CA1^ii—CA1—O2^viii	43.090 (7)	O2—CA1—O2^vii	180.0
CA1^ii—CA1—O2^ix	136.910 (7)	O2—CA1—O2^viii	86.181 (14)
CA1^ii—CA1—H3^i	32.856 (2)	O2—CA1—O2^ix	86.181 (14)
CA1^ii—CA1—H3^iii	147.144 (2)	O2—CA1—H3^i	106.157 (9)
CA1^ii—CA1—H3	89.9999	O2—CA1—H3^iii	106.157 (9)
CA1^ii—CA1—H3^vii	90.0001	O2—CA1—H3	18.442 (5)
CA1^ii—CA1—H3^viii	32.856 (2)	O2—CA1—H3^vii	161.558 (5)
CA1^ii—CA1—H3^ix	147.144 (2)	O2—CA1—H3^viii	73.843 (9)
CA1^iii—CA1—CA1^iv	180.0	O2—CA1—H3^ix	73.843 (9)
CA1^iii—CA1—CA1^v	60.0	O2^vii—CA1—O2^viii	93.819 (14)
CA1^iii—CA1—CA1^vi	120.0	O2^vii—CA1—O2^ix	93.819 (14)
CA1^iii—CA1—O2^i	90.0	O2^vii—CA1—H3^i	73.843 (9)
CA1^iii—CA1—O2^iii	43.090 (7)	O2^vii—CA1—H3^iii	73.843 (9)
CA1^iii—CA1—O2	136.910 (7)	O2^vii—CA1—H3	161.558 (5)
CA1^iii—CA1—O2^vii	43.090 (7)	O2^vii—CA1—H3^vii	18.442 (5)
CA1^iii—CA1—O2^viii	136.910 (7)	O2^vii—CA1—H3^viii	106.157 (9)
CA1^iii—CA1—O2^ix	90.0	O2^vii—CA1—H3^ix	106.157 (9)
CA1^iii—CA1—H3^i	90.0	O2^viii—CA1—O2^ix	93.819 (14)
CA1^iii—CA1—H3^iii	32.856 (2)	O2^viii—CA1—H3^i	73.843 (9)
CA1^iii—CA1—H3	147.144 (2)	O2^viii—CA1—H3^iii	161.558 (5)
CA1^iii—CA1—H3^vii	32.856 (2)	O2^viii—CA1—H3	73.843 (9)
CA1^iii—CA1—H3^viii	147.144 (2)	O2^viii—CA1—H3^vii	106.157 (9)
CA1^iii—CA1—H3^ix	90.0	O2^viii—CA1—H3^viii	18.442 (5)
CA1^iv—CA1—CA1^v	120.0	O2^viii—CA1—H3^ix	106.157 (9)
CA1^iv—CA1—CA1^vi	60.0	O2^ix—CA1—H3^i	161.558 (5)
CA1^iv—CA1—O2^i	90.0	O2^ix—CA1—H3^iii	73.843 (9)
CA1^iv—CA1—O2^iii	136.910 (7)	O2^ix—CA1—H3	73.843 (9)
CA1^iv—CA1—O2	43.090 (7)	O2^ix—CA1—H3^vii	106.157 (9)
CA1^iv—CA1—O2^vii	136.910 (7)	O2^ix—CA1—H3^viii	106.157 (9)
CA1^iv—CA1—O2^viii	43.090 (7)	O2^ix—CA1—H3^ix	18.442 (5)
CA1^iv—CA1—O2^ix	90.0	H3^i—CA1—H3^iii	114.287 (4)
CA1^iv—CA1—H3^i	90.0	H3^i—CA1—H3	114.287 (4)
CA1^iv—CA1—H3^iii	147.144 (2)	H3^i—CA1—H3^vii	65.713 (4)
CA1^iv—CA1—H3	32.856 (2)	H3^i—CA1—H3^viii	65.713 (4)
CA1^iv—CA1—H3^vii	147.144 (2)	H3^i—CA1—H3^ix	180.0
CA1^iv—CA1—H3^viii	32.856 (2)	H3^iii—CA1—H3	114.287 (4)
CA1^iv—CA1—H3^ix	90.0	H3^iii—CA1—H3^vii	65.713 (4)
CA1^v—CA1—CA1^vi	60.0	H3^iii—CA1—H3^viii	180.0
CA1^v—CA1—O2^i	136.910 (7)	H3^iii—CA1—H3^ix	65.713 (4)
CA1^v—CA1—O2^iii	43.090 (7)	H3—CA1—H3^vii	180.0
CA1^v—CA1—O2	90.0	H3—CA1—H3^viii	65.713 (4)
CA1^v—CA1—O2^vii	90.0	H3—CA1—H3^ix	65.713 (4)
CA1^v—CA1—O2^viii	136.910 (7)	H3^vii—CA1—H3^viii	114.287 (4)
CA1^v—CA1—O2^ix	43.090 (7)	H3^vii—CA1—H3^ix	114.287 (4)
CA1^v—CA1—H3^i	147.144 (2)	H3^viii—CA1—H3^ix	114.287 (4)
CA1^v—CA1—H3^iii	32.856 (2)	CA1—O2—CA1^iv	93.819 (14)
CA1^v—CA1—H3	90.0001	CA1—O2—CA1^vi	93.819 (14)
CA1^v—CA1—H3^vii	89.9999	CA1—O2—H3	57.485 (10)
CA1^v—CA1—H3^viii	147.144 (2)	CA1^iv—O2—CA1^vi	93.819 (14)
CA1^v—CA1—H3^ix	32.856 (2)	CA1^iv—O2—H3	57.485 (10)
CA1^vi—CA1—O2^i	136.910 (7)	CA1^vi—O2—H3	57.485 (10)
CA1^vi—CA1—O2^iii	90.0	CA1—H3—CA1^iv	114.287 (4)
CA1^vi—CA1—O2	43.090 (7)	CA1—H3—CA1^vi	114.287 (4)
CA1^vi—CA1—O2^vii	136.910 (7)	CA1—H3—O2	104.073 (5)
CA1^vi—CA1—O2^viii	90.0	CA1^iv—H3—CA1^vi	114.287 (4)
CA1^vi—CA1—O2^ix	43.090 (7)	CA1^iv—H3—O2	104.073 (5)
CA1^vi—CA1—H3^i	147.144 (2)	CA1^vi—H3—O2	104.073 (5)
CA1^vi—CA1—H3^iii	90.0

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x+1, y+1, z; (vii) −x, −y, −z+1; (viii) −x, −y+1, −z+1; (ix) −x+1, −y+1, −z+1.

(HRPD44877_phase_4)

Crystal data

V	a = 3.02388 (18) Å
Mr = 50.94	V = 27.65 (1) Å^3
Cubic, Im3m	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
V1	0.0	0.0	0.0	0.01*

Geometric parameters (Å, º)

V1—V1^i	3.0239 (2)	V1—V1^viii	2.6188 (1)
V1—V1^ii	3.0239 (2)	V1—V1^ix	2.6188 (1)
V1—V1^iii	3.0239 (2)	V1—V1^x	2.6188 (1)
V1—V1^iv	3.0239 (2)	V1—V1^xi	2.6188 (1)
V1—V1^v	3.0239 (2)	V1—V1^xii	2.6188 (1)
V1—V1^vi	3.0239 (2)	V1—V1^xiii	2.6188 (1)
V1—V1^vii	2.6188 (1)	V1—V1^xiv	2.6188 (1)
V1^vii—V1—V1^viii	70.529 (5)	V1^ix—V1—V1^xi	109.471 (5)
V1^vii—V1—V1^ix	70.529 (2)	V1^ix—V1—V1^xii	180.0
V1^vii—V1—V1^x	109.471 (2)	V1^ix—V1—V1^xiii	70.529 (2)
V1^vii—V1—V1^xi	70.529 (2)	V1^ix—V1—V1^xiv	109.471 (2)
V1^vii—V1—V1^xii	109.471 (2)	V1^x—V1—V1^xi	180.0
V1^vii—V1—V1^xiii	109.471 (5)	V1^x—V1—V1^xii	109.471 (5)
V1^vii—V1—V1^xiv	180.0	V1^x—V1—V1^xiii	109.471 (2)
V1^viii—V1—V1^ix	109.471 (2)	V1^x—V1—V1^xiv	70.529 (2)
V1^viii—V1—V1^x	70.529 (2)	V1^xi—V1—V1^xii	70.529 (5)
V1^viii—V1—V1^xi	109.471 (2)	V1^xi—V1—V1^xiii	70.529 (2)
V1^viii—V1—V1^xii	70.529 (2)	V1^xi—V1—V1^xiv	109.471 (2)
V1^viii—V1—V1^xiii	180.0	V1^xii—V1—V1^xiii	109.471 (2)
V1^viii—V1—V1^xiv	109.471 (5)	V1^xii—V1—V1^xiv	70.529 (2)
V1^ix—V1—V1^x	70.529 (5)	V1^xiii—V1—V1^xiv	70.529 (5)

Symmetry codes: (i) x−1, y, z; (ii) x, y−1, z; (iii) x, y, z−1; (iv) x, y, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x−1/2, y−1/2, z−1/2; (viii) x−1/2, y−1/2, z+1/2; (ix) x−1/2, y+1/2, z−1/2; (x) x−1/2, y+1/2, z+1/2; (xi) x+1/2, y−1/2, z−1/2; (xii) x+1/2, y−1/2, z+1/2; (xiii) x+1/2, y+1/2, z−1/2; (xiv) x+1/2, y+1/2, z+1/2.

(HRPD44877_phase_5)

Crystal data

Al	a = 4.0407 (2) Å
Mr = 26.98	V = 65.97 (1) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
AL1	0.0	0.0	0.0	0.025*

Geometric parameters (Å, º)

AL1—AL1^i	2.8572 (1)	AL1—AL1^vii	2.8572 (1)
AL1—AL1^ii	2.8572 (1)	AL1—AL1^viii	2.8572 (1)
AL1—AL1^iii	2.8572 (1)	AL1—AL1^ix	2.8572 (2)
AL1—AL1^iv	2.8572 (1)	AL1—AL1^x	2.8572 (2)
AL1—AL1^v	2.8572 (1)	AL1—AL1^xi	2.8572 (2)
AL1—AL1^vi	2.8572 (1)	AL1—AL1^xii	2.8572 (2)
AL1^i—AL1—AL1^ii	90.000 (5)	AL1^iv—AL1—AL1^viii	60.000 (3)
AL1^i—AL1—AL1^iii	90.000 (5)	AL1^iv—AL1—AL1^ix	120.0000 (14)
AL1^i—AL1—AL1^iv	180.0	AL1^iv—AL1—AL1^x	60.0000 (14)
AL1^i—AL1—AL1^v	60.000 (3)	AL1^iv—AL1—AL1^xi	120.0000 (14)
AL1^i—AL1—AL1^vi	120.000 (3)	AL1^iv—AL1—AL1^xii	60.0000 (14)
AL1^i—AL1—AL1^vii	60.000 (3)	AL1^v—AL1—AL1^vi	90.000 (5)
AL1^i—AL1—AL1^viii	120.000 (3)	AL1^v—AL1—AL1^vii	90.000 (5)
AL1^i—AL1—AL1^ix	60.0000 (14)	AL1^v—AL1—AL1^viii	180.0
AL1^i—AL1—AL1^x	120.0000 (14)	AL1^v—AL1—AL1^ix	60.0000 (14)
AL1^i—AL1—AL1^xi	60.0000 (14)	AL1^v—AL1—AL1^x	60.0000 (14)
AL1^i—AL1—AL1^xii	120.0000 (14)	AL1^v—AL1—AL1^xi	120.0000 (14)
AL1^ii—AL1—AL1^iii	180.0	AL1^v—AL1—AL1^xii	120.0000 (14)
AL1^ii—AL1—AL1^iv	90.000 (5)	AL1^vi—AL1—AL1^vii	180.0
AL1^ii—AL1—AL1^v	120.000 (3)	AL1^vi—AL1—AL1^viii	90.000 (5)
AL1^ii—AL1—AL1^vi	60.000 (3)	AL1^vi—AL1—AL1^ix	60.0000 (14)
AL1^ii—AL1—AL1^vii	120.000 (3)	AL1^vi—AL1—AL1^x	60.0000 (14)
AL1^ii—AL1—AL1^viii	60.000 (3)	AL1^vi—AL1—AL1^xi	120.0000 (14)
AL1^ii—AL1—AL1^ix	60.0000 (14)	AL1^vi—AL1—AL1^xii	120.0000 (14)
AL1^ii—AL1—AL1^x	120.0000 (14)	AL1^vii—AL1—AL1^viii	90.000 (5)
AL1^ii—AL1—AL1^xi	60.0000 (14)	AL1^vii—AL1—AL1^ix	120.0000 (14)
AL1^ii—AL1—AL1^xii	120.0000 (14)	AL1^vii—AL1—AL1^x	120.0000 (14)
AL1^iii—AL1—AL1^iv	90.000 (5)	AL1^vii—AL1—AL1^xi	60.0000 (14)
AL1^iii—AL1—AL1^v	60.000 (3)	AL1^vii—AL1—AL1^xii	60.0000 (14)
AL1^iii—AL1—AL1^vi	120.000 (3)	AL1^viii—AL1—AL1^ix	120.0000 (14)
AL1^iii—AL1—AL1^vii	60.000 (3)	AL1^viii—AL1—AL1^x	120.0000 (14)
AL1^iii—AL1—AL1^viii	120.000 (3)	AL1^viii—AL1—AL1^xi	60.0000 (14)
AL1^iii—AL1—AL1^ix	120.0000 (14)	AL1^viii—AL1—AL1^xii	60.0000 (14)
AL1^iii—AL1—AL1^x	60.0000 (14)	AL1^ix—AL1—AL1^x	90.0
AL1^iii—AL1—AL1^xi	120.0000 (14)	AL1^ix—AL1—AL1^xi	90.0
AL1^iii—AL1—AL1^xii	60.0000 (14)	AL1^ix—AL1—AL1^xii	180.0
AL1^iv—AL1—AL1^v	120.000 (3)	AL1^x—AL1—AL1^xi	180.0
AL1^iv—AL1—AL1^vi	60.000 (3)	AL1^x—AL1—AL1^xii	90.0
AL1^iv—AL1—AL1^vii	120.000 (3)	AL1^xi—AL1—AL1^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

 

(CAPTO3_7TNS_ABS_phase_1)

Crystal data

CaO3Pt	b = 9.9200 (5) Å
Mr = 283.17	c = 7.3504 (3) Å
Orthorhombic, Cmcm	V = 227.97 (1) Å^3
a = 3.12644 (14) Å	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.0	0.2510 (4)	0.25	0.0062 (8)*
Pt	0.0	0.0	0.0	0.0013 (4)*
O1	0.5	0.4185 (4)	0.25	0.0057 (7)*
O2	0.5	0.1281 (2)	0.0490 (3)	0.0054 (5)*

Geometric parameters (Å, º)

Ca—Ca^i	3.1264 (1)	Pt—Ca^xiv	3.453 (3)
Ca—Ca^ii	3.1264 (1)	Pt—Ca^xv	3.453 (3)
Ca—Ca^iii	3.9939 (2)	Pt—Ca^iii	3.453 (3)
Ca—Ca^iv	3.9939 (2)	Pt—Ca^v	3.453 (3)
Ca—Ca^v	3.9939 (2)	Pt—Pt^i	3.1264 (1)
Ca—Ca^vi	3.9939 (2)	Pt—Pt^ii	3.1264 (1)
Ca—Pt	3.094 (3)	Pt—O1^xiv	2.0078 (15)
Ca—Pt^vii	3.094 (3)	Pt—O1^iii	2.0078 (15)
Ca—Pt^viii	3.453 (3)	Pt—O2^i	2.0463 (14)
Ca—Pt^ix	3.453 (3)	Pt—O2	2.0463 (14)
Ca—Pt^iv	3.453 (3)	Pt—O2^xvi	2.0463 (14)
Ca—Pt^vi	3.453 (3)	Pt—O2^xvii	2.0463 (14)
Ca—O1^i	2.281 (4)	O1—Ca	2.281 (4)
Ca—O1	2.281 (4)	O1—Ca^ii	2.281 (4)
Ca—O2^i	2.472 (3)	O1—Pt^ix	2.0078 (15)
Ca—O2	2.472 (3)	O1—Pt^vi	2.0078 (15)
Ca—O2^x	2.472 (3)	O2—Ca	2.472 (3)
Ca—O2^xi	2.472 (3)	O2—Ca^ii	2.472 (3)
Ca—O2^iv	2.504 (3)	O2—Ca^v	2.504 (3)
Ca—O2^xii	2.504 (3)	O2—Pt	2.0463 (14)
Pt—Ca	3.094 (3)	O2—Pt^ii	2.0463 (14)
Pt—Ca^xiii	3.094 (3)
Ca^i—Ca—Ca^ii	180.0	O2^i—Ca—O2^xii	73.26 (7)
Ca^i—Ca—Pt	90.0	O2—Ca—O2^xviii	120.91 (18)
Ca^i—Ca—Pt^vii	90.0	O2—Ca—O2^xix	73.38 (11)
Ca^i—Ca—O1^i	46.75 (10)	O2—Ca—O2^iv	139.53 (4)
Ca^i—Ca—O1	133.25 (10)	O2—Ca—O2^xii	73.26 (7)
Ca^i—Ca—O2^i	50.78 (5)	O2^xviii—Ca—O2^xix	78.44 (9)
Ca^i—Ca—O2	129.22 (5)	O2^xviii—Ca—O2^iv	73.26 (7)
Ca^i—Ca—O2^xviii	50.78 (5)	O2^xviii—Ca—O2^xii	139.53 (4)
Ca^i—Ca—O2^xix	129.22 (5)	O2^xix—Ca—O2^iv	73.26 (7)
Ca^i—Ca—O2^iv	90.0	O2^xix—Ca—O2^xii	139.53 (4)
Ca^i—Ca—O2^xii	90.0	O2^iv—Ca—O2^xii	122.72 (19)
Ca^ii—Ca—Pt	90.0	Ca—Pt—Ca^xiii	180.0
Ca^ii—Ca—Pt^vii	90.0	Ca—Pt—O1^xiv	77.33 (11)
Ca^ii—Ca—O1^i	133.25 (10)	Ca—Pt—O1^iii	102.67 (11)
Ca^ii—Ca—O1	46.75 (10)	Ca—Pt—O2^i	52.84 (5)
Ca^ii—Ca—O2^i	129.22 (5)	Ca—Pt—O2	52.84 (5)
Ca^ii—Ca—O2	50.78 (5)	Ca—Pt—O2^xvi	127.16 (5)
Ca^ii—Ca—O2^xviii	129.22 (5)	Ca—Pt—O2^xvii	127.16 (5)
Ca^ii—Ca—O2^xix	50.78 (5)	Ca^xiii—Pt—O1^xiv	102.67 (11)
Ca^ii—Ca—O2^iv	90.0	Ca^xiii—Pt—O1^iii	77.33 (11)
Ca^ii—Ca—O2^xii	90.0	Ca^xiii—Pt—O2^i	127.16 (5)
Pt—Ca—Pt^vii	72.87 (9)	Ca^xiii—Pt—O2	127.16 (5)
Pt—Ca—O1^i	125.87 (5)	Ca^xiii—Pt—O2^xvi	52.84 (5)
Pt—Ca—O1	125.87 (5)	Ca^xiii—Pt—O2^xvii	52.84 (5)
Pt—Ca—O2^i	41.27 (6)	O1^xiv—Pt—O1^iii	180.0
Pt—Ca—O2	41.27 (6)	O1^xiv—Pt—O2^i	95.10 (8)
Pt—Ca—O2^xviii	87.60 (11)	O1^xiv—Pt—O2	95.10 (8)
Pt—Ca—O2^xix	87.60 (11)	O1^xiv—Pt—O2^xvi	84.90 (8)
Pt—Ca—O2^iv	155.07 (14)	O1^xiv—Pt—O2^xvii	84.90 (8)
Pt—Ca—O2^xii	82.20 (6)	O1^iii—Pt—O2^i	84.90 (8)
Pt^vii—Ca—O1^i	125.87 (5)	O1^iii—Pt—O2	84.90 (8)
Pt^vii—Ca—O1	125.87 (5)	O1^iii—Pt—O2^xvi	95.10 (8)
Pt^vii—Ca—O2^i	87.60 (11)	O1^iii—Pt—O2^xvii	95.10 (8)
Pt^vii—Ca—O2	87.60 (11)	O2^i—Pt—O2	99.63 (9)
Pt^vii—Ca—O2^xviii	41.27 (6)	O2^i—Pt—O2^xvi	80.37 (9)
Pt^vii—Ca—O2^xix	41.27 (6)	O2^i—Pt—O2^xvii	180.0
Pt^vii—Ca—O2^iv	82.20 (6)	O2—Pt—O2^xvi	180.0
Pt^vii—Ca—O2^xii	155.07 (14)	O2—Pt—O2^xvii	80.37 (9)
O1^i—Ca—O1	86.50 (19)	O2^xvi—Pt—O2^xvii	99.63 (9)
O1^i—Ca—O2^i	85.75 (6)	Ca—O1—Ca^ii	86.50 (19)
O1^i—Ca—O2	142.41 (8)	Ca—O1—Pt^ix	107.06 (5)
O1^i—Ca—O2^xviii	85.75 (6)	Ca—O1—Pt^vi	107.06 (5)
O1^i—Ca—O2^xix	142.41 (8)	Ca^ii—O1—Pt^ix	107.06 (5)
O1^i—Ca—O2^iv	69.57 (9)	Ca^ii—O1—Pt^vi	107.06 (5)
O1^i—Ca—O2^xii	69.57 (9)	Pt^ix—O1—Pt^vi	132.5 (2)
O1—Ca—O2^i	142.41 (8)	Ca—O2—Ca^ii	78.44 (9)
O1—Ca—O2	85.75 (6)	Ca—O2—Ca^v	106.74 (7)
O1—Ca—O2^xviii	142.41 (8)	Ca—O2—Pt	85.89 (7)
O1—Ca—O2^xix	85.75 (6)	Ca—O2—Pt^ii	153.43 (11)
O1—Ca—O2^iv	69.57 (9)	Ca^ii—O2—Ca^v	106.74 (7)
O1—Ca—O2^xii	69.57 (9)	Ca^ii—O2—Pt	153.43 (11)
O2^i—Ca—O2	78.44 (9)	Ca^ii—O2—Pt^ii	85.89 (7)
O2^i—Ca—O2^xviii	73.38 (11)	Ca^v—O2—Pt	98.22 (8)
O2^i—Ca—O2^xix	120.91 (18)	Ca^v—O2—Pt^ii	98.22 (8)
O2^i—Ca—O2^iv	139.53 (4)	Pt—O2—Pt^ii	99.63 (9)

Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x, −y, z+1/2; (viii) x−1/2, y+1/2, z; (ix) x+1/2, y+1/2, z; (x) −x, y, −z+1/2; (xi) −x+1, y, −z+1/2; (xii) −x−1/2, −y−1/2, −z; (xiii) x, −y, z−1/2; (xiv) x−1/2, y−1/2, z; (xv) x+1/2, y−1/2, z; (xvi) −x, −y, −z; (xvii) −x+1, −y, −z; (xviii) −x−1, y−1, −z+3/2; (xix) −x, y−1, −z+3/2.

(CAPTO3_7TNS_ABS_phase_2)

Crystal data

Pb	a = 4.9510 (2) Å
Mr = 207.20	V = 121.36 (2) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Pb	0.0	0.0	0.0	0.02481*

Bond lengths (Å)

Pb—Pb^i	3.5009 (1)	Pb—Pb^vii	3.5009 (1)
Pb—Pb^ii	3.5009 (1)	Pb—Pb^viii	3.5009 (1)
Pb—Pb^iii	3.5009 (1)	Pb—Pb^ix	3.5009 (2)
Pb—Pb^iv	3.5009 (1)	Pb—Pb^x	3.5009 (2)
Pb—Pb^v	3.5009 (1)	Pb—Pb^xi	3.5009 (2)
Pb—Pb^vi	3.5009 (1)	Pb—Pb^xii	3.5009 (2)

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

(CAPTO3_7TNS_ABS_phase_3)

Crystal data

CW	c = 2.833 (4) Å
Mr = 195.86	V = 20.62 (3) Å^3
Hexagonal, P6m2	Z = 1
a = 2.8988 (14) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
W	0.0	0.0	0.0	−0.00668*
C	0.66667	0.33333	0.5	0.00688*

Geometric parameters (Å, º)

W—W^i	2.8988 (14)	W—C^x	2.1926 (14)
W—W^ii	2.8988 (14)	W—C^ii	2.1926 (14)
W—W^iii	2.8988 (14)	W—C^iv	2.1926 (14)
W—W^iv	2.833 (4)	W—C	2.1926 (14)
W—W^v	2.833 (4)	C—W	2.1926 (14)
W—W^vi	2.8988 (14)	C—W^v	2.1926 (14)
W—W^vii	2.8988 (14)	C—W^vii	2.1926 (14)
W—W^viii	2.8988 (14)	C—W^xi	2.1926 (14)
W—C^ix	2.1926 (14)	C—W^viii	2.1926 (14)
W—C^i	2.1926 (14)	C—W^xii	2.1926 (14)
C^ix—W—C^i	80.49 (8)	W—C—W^v	80.49 (8)
C^ix—W—C^x	82.76 (6)	W—C—W^vii	82.76 (6)
C^ix—W—C^ii	135.13 (3)	W—C—W^xi	135.13 (3)
C^ix—W—C^iv	82.76 (6)	W—C—W^viii	82.76 (6)
C^ix—W—C	135.13 (3)	W—C—W^xii	135.13 (3)
C^i—W—C^x	135.13 (3)	W^v—C—W^vii	135.13 (3)
C^i—W—C^ii	82.76 (6)	W^v—C—W^xi	82.76 (6)
C^i—W—C^iv	135.13 (3)	W^v—C—W^viii	135.13 (3)
C^i—W—C	82.76 (6)	W^v—C—W^xii	82.76 (6)
C^x—W—C^ii	80.49 (8)	W^vii—C—W^xi	80.49 (8)
C^x—W—C^iv	82.76 (6)	W^vii—C—W^viii	82.76 (6)
C^x—W—C	135.13 (3)	W^vii—C—W^xii	135.13 (3)
C^ii—W—C^iv	135.13 (3)	W^xi—C—W^viii	135.13 (3)
C^ii—W—C	82.76 (6)	W^xi—C—W^xii	82.76 (6)
C^iv—W—C	80.49 (8)	W^viii—C—W^xii	80.49 (8)

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y, z−1; (v) x, y, z+1; (vi) x, y+1, z; (vii) x+1, y, z; (viii) x+1, y+1, z; (ix) x−1, y−1, z−1; (x) x−1, y, z−1; (xi) x+1, y, z+1; (xii) x+1, y+1, z+1.

(CAPTO3_7TNS_ABS_phase_4)

Crystal data

Ni	a = 3.532 (3) Å
Mr = 58.70	V = 44.06 (11) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni	0.0	0.0	0.0	0.01884*

Geometric parameters (Å, º)

Ni—Ni^i	2.4975 (15)	Ni—Ni^vii	2.4975 (15)
Ni—Ni^ii	2.4975 (15)	Ni—Ni^viii	2.4975 (15)
Ni—Ni^iii	2.4975 (15)	Ni—Ni^ix	2.498 (2)
Ni—Ni^iv	2.4975 (15)	Ni—Ni^x	2.498 (2)
Ni—Ni^v	2.4975 (15)	Ni—Ni^xi	2.498 (2)
Ni—Ni^vi	2.4975 (15)	Ni—Ni^xii	2.498 (2)
Ni^i—Ni—Ni^ii	90.00 (7)	Ni^iv—Ni—Ni^viii	60.00 (4)
Ni^i—Ni—Ni^iii	90.00 (7)	Ni^iv—Ni—Ni^ix	120.00 (2)
Ni^i—Ni—Ni^iv	180.0	Ni^iv—Ni—Ni^x	60.00 (2)
Ni^i—Ni—Ni^v	60.00 (4)	Ni^iv—Ni—Ni^xi	120.00 (2)
Ni^i—Ni—Ni^vi	120.00 (4)	Ni^iv—Ni—Ni^xii	60.00 (2)
Ni^i—Ni—Ni^vii	60.00 (4)	Ni^v—Ni—Ni^vi	90.00 (7)
Ni^i—Ni—Ni^viii	120.00 (4)	Ni^v—Ni—Ni^vii	90.00 (7)
Ni^i—Ni—Ni^ix	60.00 (2)	Ni^v—Ni—Ni^viii	180.0
Ni^i—Ni—Ni^x	120.00 (2)	Ni^v—Ni—Ni^ix	60.00 (2)
Ni^i—Ni—Ni^xi	60.00 (2)	Ni^v—Ni—Ni^x	60.00 (2)
Ni^i—Ni—Ni^xii	120.00 (2)	Ni^v—Ni—Ni^xi	120.00 (2)
Ni^ii—Ni—Ni^iii	180.0	Ni^v—Ni—Ni^xii	120.00 (2)
Ni^ii—Ni—Ni^iv	90.00 (7)	Ni^vi—Ni—Ni^vii	180.0
Ni^ii—Ni—Ni^v	120.00 (4)	Ni^vi—Ni—Ni^viii	90.00 (7)
Ni^ii—Ni—Ni^vi	60.00 (4)	Ni^vi—Ni—Ni^ix	60.00 (2)
Ni^ii—Ni—Ni^vii	120.00 (4)	Ni^vi—Ni—Ni^x	60.00 (2)
Ni^ii—Ni—Ni^viii	60.00 (4)	Ni^vi—Ni—Ni^xi	120.00 (2)
Ni^ii—Ni—Ni^ix	60.00 (2)	Ni^vi—Ni—Ni^xii	120.00 (2)
Ni^ii—Ni—Ni^x	120.00 (2)	Ni^vii—Ni—Ni^viii	90.00 (7)
Ni^ii—Ni—Ni^xi	60.00 (2)	Ni^vii—Ni—Ni^ix	120.00 (2)
Ni^ii—Ni—Ni^xii	120.00 (2)	Ni^vii—Ni—Ni^x	120.00 (2)
Ni^iii—Ni—Ni^iv	90.00 (7)	Ni^vii—Ni—Ni^xi	60.00 (2)
Ni^iii—Ni—Ni^v	60.00 (4)	Ni^vii—Ni—Ni^xii	60.00 (2)
Ni^iii—Ni—Ni^vi	120.00 (4)	Ni^viii—Ni—Ni^ix	120.00 (2)
Ni^iii—Ni—Ni^vii	60.00 (4)	Ni^viii—Ni—Ni^x	120.00 (2)
Ni^iii—Ni—Ni^viii	120.00 (4)	Ni^viii—Ni—Ni^xi	60.00 (2)
Ni^iii—Ni—Ni^ix	120.00 (2)	Ni^viii—Ni—Ni^xii	60.00 (2)
Ni^iii—Ni—Ni^x	60.00 (2)	Ni^ix—Ni—Ni^x	90.0
Ni^iii—Ni—Ni^xi	120.00 (2)	Ni^ix—Ni—Ni^xi	90.0
Ni^iii—Ni—Ni^xii	60.00 (2)	Ni^ix—Ni—Ni^xii	180.0
Ni^iv—Ni—Ni^v	120.00 (4)	Ni^x—Ni—Ni^xi	180.0
Ni^iv—Ni—Ni^vi	60.00 (4)	Ni^x—Ni—Ni^xii	90.0
Ni^iv—Ni—Ni^vii	120.00 (4)	Ni^xi—Ni—Ni^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

(CAPTO3_7TNS_ABS_phase_5)

Crystal data

CaO4Pt3	a = 5.7080 (8) Å
Mr = 689.35	V = 185.98 (8) Å^3
Cubic, Pm3n	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.0	0.02538*
PT2	0.25	0.5	0.0	0.002*
O3	0.25	0.25	0.25	0.00398*

Geometric parameters (Å, º)

CA1—PT2^i	3.1909 (4)	CA1—O3^vii	2.4717 (3)
CA1—PT2	3.1909 (4)	CA1—O3^xvii	2.4717 (3)
CA1—PT2^ii	3.1909 (4)	PT2—CA1	3.1909 (4)
CA1—PT2^iii	3.1909 (4)	PT2—CA1^xviii	3.1909 (4)
CA1—PT2^iv	3.1909 (4)	PT2—CA1^xix	3.1909 (4)
CA1—PT2^v	3.1909 (4)	PT2—CA1^xx	3.1909 (4)
CA1—PT2^vi	3.1909 (4)	PT2—PT2^ix	2.8540 (4)
CA1—PT2^vii	3.1909 (4)	PT2—PT2^xxi	2.8540 (4)
CA1—PT2^viii	3.1909 (4)	PT2—O3	2.0181 (2)
CA1—PT2^ix	3.1909 (4)	PT2—O3^xii	2.0181 (2)
CA1—PT2^x	3.1909 (4)	PT2—O3^xxii	2.0181 (2)
CA1—PT2^xi	3.1909 (4)	PT2—O3^xxiii	2.0181 (2)
CA1—O3	2.4717 (3)	O3—CA1	2.4717 (3)
CA1—O3^xii	2.4717 (3)	O3—CA1^xx	2.4717 (3)
CA1—O3^xiii	2.4717 (3)	O3—PT2	2.0181 (2)
CA1—O3^xiv	2.4717 (3)	O3—PT2^iii	2.0181 (2)
CA1—O3^xv	2.4717 (3)	O3—PT2^v	2.0181 (3)
CA1—O3^xvi	2.4717 (3)
PT2^i—CA1—PT2	126.8699	PT2^vii—CA1—PT2^x	66.422 (5)
PT2^i—CA1—PT2^ii	113.578 (4)	PT2^vii—CA1—PT2^xi	113.578 (5)
PT2^i—CA1—PT2^iii	113.578 (4)	PT2^vii—CA1—O3	75.037 (7)
PT2^i—CA1—PT2^iv	113.5782 (10)	PT2^vii—CA1—O3^xii	39.2315 (18)
PT2^i—CA1—PT2^v	66.4218 (10)	PT2^vii—CA1—O3^xiii	140.7685 (18)
PT2^i—CA1—PT2^vi	113.5782 (10)	PT2^vii—CA1—O3^xiv	75.037 (7)
PT2^i—CA1—PT2^vii	66.4218 (10)	PT2^vii—CA1—O3^xv	104.963 (7)
PT2^i—CA1—PT2^viii	53.1301	PT2^vii—CA1—O3^xvi	140.7685 (18)
PT2^i—CA1—PT2^ix	180.0	PT2^vii—CA1—O3^vii	39.2315 (18)
PT2^i—CA1—PT2^x	66.422 (4)	PT2^vii—CA1—O3^xvii	104.963 (7)
PT2^i—CA1—PT2^xi	66.422 (4)	PT2^viii—CA1—PT2^ix	126.8699
PT2^i—CA1—O3	104.9632 (10)	PT2^viii—CA1—PT2^x	66.422 (4)
PT2^i—CA1—O3^xii	104.9632 (10)	PT2^viii—CA1—PT2^xi	66.422 (4)
PT2^i—CA1—O3^xiii	140.768 (4)	PT2^viii—CA1—O3	140.768 (4)
PT2^i—CA1—O3^xiv	39.231 (4)	PT2^viii—CA1—O3^xii	140.768 (4)
PT2^i—CA1—O3^xv	140.768 (4)	PT2^viii—CA1—O3^xiii	104.9632 (10)
PT2^i—CA1—O3^xvi	75.0368 (10)	PT2^viii—CA1—O3^xiv	75.0368 (10)
PT2^i—CA1—O3^vii	39.231 (4)	PT2^viii—CA1—O3^xv	104.9632 (10)
PT2^i—CA1—O3^xvii	75.0368 (10)	PT2^viii—CA1—O3^xvi	39.231 (4)
PT2—CA1—PT2^ii	66.422 (4)	PT2^viii—CA1—O3^vii	75.0368 (10)
PT2—CA1—PT2^iii	66.422 (4)	PT2^viii—CA1—O3^xvii	39.231 (4)
PT2—CA1—PT2^iv	113.5782 (10)	PT2^ix—CA1—PT2^x	113.578 (4)
PT2—CA1—PT2^v	66.4218 (10)	PT2^ix—CA1—PT2^xi	113.578 (4)
PT2—CA1—PT2^vi	113.5782 (10)	PT2^ix—CA1—O3	75.0368 (10)
PT2—CA1—PT2^vii	66.4218 (10)	PT2^ix—CA1—O3^xii	75.0368 (10)
PT2—CA1—PT2^viii	180.0	PT2^ix—CA1—O3^xiii	39.231 (4)
PT2—CA1—PT2^ix	53.1301	PT2^ix—CA1—O3^xiv	140.768 (4)
PT2—CA1—PT2^x	113.578 (4)	PT2^ix—CA1—O3^xv	39.231 (4)
PT2—CA1—PT2^xi	113.578 (4)	PT2^ix—CA1—O3^xvi	104.9632 (10)
PT2—CA1—O3	39.231 (4)	PT2^ix—CA1—O3^vii	140.768 (4)
PT2—CA1—O3^xii	39.231 (4)	PT2^ix—CA1—O3^xvii	104.9632 (10)
PT2—CA1—O3^xiii	75.0368 (10)	PT2^x—CA1—PT2^xi	126.870 (9)
PT2—CA1—O3^xiv	104.9632 (10)	PT2^x—CA1—O3	140.769 (3)
PT2—CA1—O3^xv	75.0368 (10)	PT2^x—CA1—O3^xii	75.037 (8)
PT2—CA1—O3^xvi	140.768 (4)	PT2^x—CA1—O3^xiii	140.769 (3)
PT2—CA1—O3^vii	104.9632 (10)	PT2^x—CA1—O3^xiv	104.963 (8)
PT2—CA1—O3^xvii	140.768 (4)	PT2^x—CA1—O3^xv	75.037 (8)
PT2^ii—CA1—PT2^iii	126.870 (9)	PT2^x—CA1—O3^xvi	104.963 (8)
PT2^ii—CA1—PT2^iv	113.578 (5)	PT2^x—CA1—O3^vii	39.232 (3)
PT2^ii—CA1—PT2^v	113.578 (5)	PT2^x—CA1—O3^xvii	39.232 (3)
PT2^ii—CA1—PT2^vi	66.422 (5)	PT2^xi—CA1—O3	75.037 (8)
PT2^ii—CA1—PT2^vii	66.422 (5)	PT2^xi—CA1—O3^xii	140.769 (3)
PT2^ii—CA1—PT2^viii	113.578 (4)	PT2^xi—CA1—O3^xiii	75.037 (8)
PT2^ii—CA1—PT2^ix	66.422 (4)	PT2^xi—CA1—O3^xiv	39.232 (3)
PT2^ii—CA1—PT2^x	53.130 (9)	PT2^xi—CA1—O3^xv	140.769 (3)
PT2^ii—CA1—PT2^xi	180.0	PT2^xi—CA1—O3^xvi	39.232 (3)
PT2^ii—CA1—O3	104.963 (8)	PT2^xi—CA1—O3^vii	104.963 (8)
PT2^ii—CA1—O3^xii	39.232 (3)	PT2^xi—CA1—O3^xvii	104.963 (8)
PT2^ii—CA1—O3^xiii	104.963 (8)	O3—CA1—O3^xii	70.529 (10)
PT2^ii—CA1—O3^xiv	140.769 (3)	O3—CA1—O3^xiii	70.529 (5)
PT2^ii—CA1—O3^xv	39.232 (3)	O3—CA1—O3^xiv	70.529 (5)
PT2^ii—CA1—O3^xvi	140.769 (3)	O3—CA1—O3^xv	109.471 (5)
PT2^ii—CA1—O3^vii	75.037 (8)	O3—CA1—O3^xvi	109.471 (10)
PT2^ii—CA1—O3^xvii	75.037 (8)	O3—CA1—O3^vii	109.471 (5)
PT2^iii—CA1—PT2^iv	66.422 (5)	O3—CA1—O3^xvii	180.0
PT2^iii—CA1—PT2^v	66.422 (5)	O3^xii—CA1—O3^xiii	109.471 (5)
PT2^iii—CA1—PT2^vi	113.578 (5)	O3^xii—CA1—O3^xiv	109.471 (5)
PT2^iii—CA1—PT2^vii	113.578 (5)	O3^xii—CA1—O3^xv	70.529 (5)
PT2^iii—CA1—PT2^viii	113.578 (4)	O3^xii—CA1—O3^xvi	180.0
PT2^iii—CA1—PT2^ix	66.422 (4)	O3^xii—CA1—O3^vii	70.529 (5)
PT2^iii—CA1—PT2^x	180.0	O3^xii—CA1—O3^xvii	109.471 (10)
PT2^iii—CA1—PT2^xi	53.130 (9)	O3^xiii—CA1—O3^xiv	109.471 (10)
PT2^iii—CA1—O3	39.232 (3)	O3^xiii—CA1—O3^xv	70.529 (10)
PT2^iii—CA1—O3^xii	104.963 (8)	O3^xiii—CA1—O3^xvi	70.529 (5)
PT2^iii—CA1—O3^xiii	39.232 (3)	O3^xiii—CA1—O3^vii	180.0
PT2^iii—CA1—O3^xiv	75.037 (8)	O3^xiii—CA1—O3^xvii	109.471 (5)
PT2^iii—CA1—O3^xv	104.963 (8)	O3^xiv—CA1—O3^xv	180.0
PT2^iii—CA1—O3^xvi	75.037 (8)	O3^xiv—CA1—O3^xvi	70.529 (5)
PT2^iii—CA1—O3^vii	140.769 (3)	O3^xiv—CA1—O3^vii	70.529 (10)
PT2^iii—CA1—O3^xvii	140.769 (3)	O3^xiv—CA1—O3^xvii	109.471 (5)
PT2^iv—CA1—PT2^v	126.870 (9)	O3^xv—CA1—O3^xvi	109.471 (5)
PT2^iv—CA1—PT2^vi	53.130 (9)	O3^xv—CA1—O3^vii	109.471 (10)
PT2^iv—CA1—PT2^vii	180.0	O3^xv—CA1—O3^xvii	70.529 (5)
PT2^iv—CA1—PT2^viii	66.4218 (10)	O3^xvi—CA1—O3^vii	109.471 (5)
PT2^iv—CA1—PT2^ix	66.4218 (10)	O3^xvi—CA1—O3^xvii	70.529 (10)
PT2^iv—CA1—PT2^x	113.578 (5)	O3^vii—CA1—O3^xvii	70.529 (5)
PT2^iv—CA1—PT2^xi	66.422 (5)	CA1—PT2—CA1^xviii	126.8699
PT2^iv—CA1—O3	104.963 (7)	CA1—PT2—CA1^xix	101.5370 (18)
PT2^iv—CA1—O3^xii	140.7685 (18)	CA1—PT2—CA1^xx	101.5370 (18)
PT2^iv—CA1—O3^xiii	39.2315 (18)	CA1—PT2—O3	50.769 (4)
PT2^iv—CA1—O3^xiv	104.963 (7)	CA1—PT2—O3^xii	50.769 (4)
PT2^iv—CA1—O3^xv	75.037 (7)	CA1—PT2—O3^xxii	129.232 (4)
PT2^iv—CA1—O3^xvi	39.2315 (18)	CA1—PT2—O3^xxiii	129.232 (4)
PT2^iv—CA1—O3^vii	140.7685 (18)	CA1^xviii—PT2—CA1^xix	101.5370 (18)
PT2^iv—CA1—O3^xvii	75.037 (7)	CA1^xviii—PT2—CA1^xx	101.5370 (18)
PT2^v—CA1—PT2^vi	180.0	CA1^xviii—PT2—O3	129.232 (4)
PT2^v—CA1—PT2^vii	53.130 (9)	CA1^xviii—PT2—O3^xii	129.232 (4)
PT2^v—CA1—PT2^viii	113.5782 (10)	CA1^xviii—PT2—O3^xxii	50.769 (4)
PT2^v—CA1—PT2^ix	113.5782 (10)	CA1^xviii—PT2—O3^xxiii	50.769 (4)
PT2^v—CA1—PT2^x	113.578 (5)	CA1^xix—PT2—CA1^xx	126.870 (9)
PT2^v—CA1—PT2^xi	66.422 (5)	CA1^xix—PT2—O3	129.232 (6)
PT2^v—CA1—O3	39.2315 (18)	CA1^xix—PT2—O3^xii	50.769 (6)
PT2^v—CA1—O3^xii	75.037 (7)	CA1^xix—PT2—O3^xxii	129.232 (6)
PT2^v—CA1—O3^xiii	104.963 (7)	CA1^xix—PT2—O3^xxiii	50.769 (6)
PT2^v—CA1—O3^xiv	39.2315 (18)	CA1^xx—PT2—O3	50.769 (6)
PT2^v—CA1—O3^xv	140.7685 (18)	CA1^xx—PT2—O3^xii	129.232 (6)
PT2^v—CA1—O3^xvi	104.963 (7)	CA1^xx—PT2—O3^xxii	50.769 (6)
PT2^v—CA1—O3^vii	75.037 (7)	CA1^xx—PT2—O3^xxiii	129.232 (6)
PT2^v—CA1—O3^xvii	140.7685 (18)	O3—PT2—O3^xii	90.000 (11)
PT2^vi—CA1—PT2^vii	126.870 (9)	O3—PT2—O3^xxii	90.000 (11)
PT2^vi—CA1—PT2^viii	66.4218 (10)	O3—PT2—O3^xxiii	180.0
PT2^vi—CA1—PT2^ix	66.4218 (10)	O3^xii—PT2—O3^xxii	180.0
PT2^vi—CA1—PT2^x	66.422 (5)	O3^xii—PT2—O3^xxiii	90.000 (11)
PT2^vi—CA1—PT2^xi	113.578 (5)	O3^xxii—PT2—O3^xxiii	90.000 (11)
PT2^vi—CA1—O3	140.7685 (18)	CA1—O3—CA1^xx	180.0
PT2^vi—CA1—O3^xii	104.963 (7)	CA1—O3—PT2	90.000 (9)
PT2^vi—CA1—O3^xiii	75.037 (7)	CA1—O3—PT2^iii	90.000 (9)
PT2^vi—CA1—O3^xiv	140.7685 (18)	CA1—O3—PT2^v	90.0
PT2^vi—CA1—O3^xv	39.2315 (18)	CA1^xx—O3—PT2	90.000 (9)
PT2^vi—CA1—O3^xvi	75.037 (7)	CA1^xx—O3—PT2^iii	90.000 (9)
PT2^vi—CA1—O3^vii	104.963 (7)	CA1^xx—O3—PT2^v	90.0
PT2^vi—CA1—O3^xvii	39.2315 (18)	PT2—O3—PT2^iii	120.000 (6)
PT2^vii—CA1—PT2^viii	113.5782 (10)	PT2—O3—PT2^v	120.000 (3)
PT2^vii—CA1—PT2^ix	113.5782 (10)	PT2^iii—O3—PT2^v	120.000 (3)

Symmetry codes: (i) x, y−1, z; (ii) z, x, y−1; (iii) z, x, y; (iv) y−1, z, x; (v) y, z, x; (vi) y−1, −z, −x; (vii) y, −z, −x; (viii) −x, y−1, −z; (ix) −x, y, −z; (x) −z, −x, y−1; (xi) −z, −x, y; (xii) x, y, −z; (xiii) −z, x, y; (xiv) y, −z, x; (xv) −z, x, −y; (xvi) −y, −z, x; (xvii) y−1/2, x−1/2, z−1/2; (xviii) x, y+1, z; (xix) y+1/2, x+1/2, z−1/2; (xx) y+1/2, x+1/2, z+1/2; (xxi) −x+1, y, −z; (xxii) y, −z+1, x; (xxiii) y, −z+1, −x.

(CAPTO3_7TNS_ABS_phase_6)

Crystal data

Pt	a = 3.9231 Å
Mr = 195.09	V = 60.38 Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Pt1	0.0	0.0	0.0	0.0*

Geometric parameters (Å, º)

Pt1—Pt1^i	2.7741	Pt1—Pt1^vii	2.7741
Pt1—Pt1^ii	2.7741	Pt1—Pt1^viii	2.7741
Pt1—Pt1^iii	2.7741	Pt1—Pt1^ix	2.7741
Pt1—Pt1^iv	2.7741	Pt1—Pt1^x	2.7741
Pt1—Pt1^v	2.7741	Pt1—Pt1^xi	2.7741
Pt1—Pt1^vi	2.7741	Pt1—Pt1^xii	2.7741
Pt1^i—Pt1—Pt1^ii	90.0	Pt1^iv—Pt1—Pt1^viii	60.0
Pt1^i—Pt1—Pt1^iii	90.0	Pt1^iv—Pt1—Pt1^ix	120.0
Pt1^i—Pt1—Pt1^iv	180.0	Pt1^iv—Pt1—Pt1^x	60.0
Pt1^i—Pt1—Pt1^v	60.0	Pt1^iv—Pt1—Pt1^xi	120.0
Pt1^i—Pt1—Pt1^vi	120.0	Pt1^iv—Pt1—Pt1^xii	60.0
Pt1^i—Pt1—Pt1^vii	60.0	Pt1^v—Pt1—Pt1^vi	90.0
Pt1^i—Pt1—Pt1^viii	120.0	Pt1^v—Pt1—Pt1^vii	90.0
Pt1^i—Pt1—Pt1^ix	60.0	Pt1^v—Pt1—Pt1^viii	180.0
Pt1^i—Pt1—Pt1^x	120.0	Pt1^v—Pt1—Pt1^ix	60.0
Pt1^i—Pt1—Pt1^xi	60.0	Pt1^v—Pt1—Pt1^x	60.0
Pt1^i—Pt1—Pt1^xii	120.0	Pt1^v—Pt1—Pt1^xi	120.0
Pt1^ii—Pt1—Pt1^iii	180.0	Pt1^v—Pt1—Pt1^xii	120.0
Pt1^ii—Pt1—Pt1^iv	90.0	Pt1^vi—Pt1—Pt1^vii	180.0
Pt1^ii—Pt1—Pt1^v	120.0	Pt1^vi—Pt1—Pt1^viii	90.0
Pt1^ii—Pt1—Pt1^vi	60.0	Pt1^vi—Pt1—Pt1^ix	60.0
Pt1^ii—Pt1—Pt1^vii	120.0	Pt1^vi—Pt1—Pt1^x	60.0
Pt1^ii—Pt1—Pt1^viii	60.0	Pt1^vi—Pt1—Pt1^xi	120.0
Pt1^ii—Pt1—Pt1^ix	60.0	Pt1^vi—Pt1—Pt1^xii	120.0
Pt1^ii—Pt1—Pt1^x	120.0	Pt1^vii—Pt1—Pt1^viii	90.0
Pt1^ii—Pt1—Pt1^xi	60.0	Pt1^vii—Pt1—Pt1^ix	120.0
Pt1^ii—Pt1—Pt1^xii	120.0	Pt1^vii—Pt1—Pt1^x	120.0
Pt1^iii—Pt1—Pt1^iv	90.0	Pt1^vii—Pt1—Pt1^xi	60.0
Pt1^iii—Pt1—Pt1^v	60.0	Pt1^vii—Pt1—Pt1^xii	60.0
Pt1^iii—Pt1—Pt1^vi	120.0	Pt1^viii—Pt1—Pt1^ix	120.0
Pt1^iii—Pt1—Pt1^vii	60.0	Pt1^viii—Pt1—Pt1^x	120.0
Pt1^iii—Pt1—Pt1^viii	120.0	Pt1^viii—Pt1—Pt1^xi	60.0
Pt1^iii—Pt1—Pt1^ix	120.0	Pt1^viii—Pt1—Pt1^xii	60.0
Pt1^iii—Pt1—Pt1^x	60.0	Pt1^ix—Pt1—Pt1^x	90.0
Pt1^iii—Pt1—Pt1^xi	120.0	Pt1^ix—Pt1—Pt1^xi	90.0
Pt1^iii—Pt1—Pt1^xii	60.0	Pt1^ix—Pt1—Pt1^xii	180.0
Pt1^iv—Pt1—Pt1^v	120.0	Pt1^x—Pt1—Pt1^xi	180.0
Pt1^iv—Pt1—Pt1^vi	60.0	Pt1^x—Pt1—Pt1^xii	90.0
Pt1^iv—Pt1—Pt1^vii	120.0	Pt1^xi—Pt1—Pt1^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

 

(CAPTO3_49TNS_ABS_phase_1)

Crystal data

CaO3Pt	b = 9.7900 (6) Å
Mr = 283.17	c = 7.2979 (4) Å
Orthorhombic, Cmcm	V = 221.62 (2) Å^3
a = 3.10184 (17) Å	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.0	0.2494 (5)	0.25	0.0047 (9)*
Pt	0.0	0.0	0.0	0.0006 (5)*
O1	0.5	0.4177 (5)	0.25	0.0045 (8)*
O2	0.5	0.1291 (3)	0.0494 (4)	0.0045 (7)*

Geometric parameters (Å, º)

Ca—Ca^i	3.1018 (2)	Pt—Ca^x	3.428 (3)
Ca—Ca^ii	3.1018 (2)	Pt—Ca^xv	3.428 (3)
Ca—Ca^iii	3.9649 (2)	Pt—Ca^iii	3.428 (3)
Ca—Ca^iv	3.9649 (2)	Pt—Ca^v	3.428 (3)
Ca—Ca^v	3.9649 (2)	Pt—Pt^i	3.1018 (2)
Ca—Ca^vi	3.9649 (2)	Pt—Pt^ii	3.1018 (2)
Ca—Pt	3.048 (4)	Pt—O1^x	1.9946 (18)
Ca—Pt^vii	3.048 (4)	Pt—O1^iii	1.9946 (18)
Ca—Pt^viii	3.428 (3)	Pt—O2^i	2.0331 (18)
Ca—Pt^ix	3.428 (3)	Pt—O2	2.0331 (18)
Ca—Pt^iv	3.428 (3)	Pt—O2^xvi	2.0331 (18)
Ca—Pt^vi	3.428 (3)	Pt—O2^xvii	2.0331 (18)
Ca—O1^i	2.263 (5)	O1—Ca	2.263 (5)
Ca—O1	2.263 (5)	O1—Ca^ii	2.263 (5)
Ca—O1^x	3.248 (7)	O1—Ca^ix	3.248 (7)
Ca—O2^i	2.436 (3)	O1—Pt^ix	1.9946 (18)
Ca—O2	2.436 (3)	O1—Pt^vi	1.9946 (18)
Ca—O2^xi	2.436 (3)	O2—Ca	2.436 (3)
Ca—O2^xii	2.436 (3)	O2—Ca^ii	2.436 (3)
Ca—O2^iv	2.488 (3)	O2—Ca^v	2.488 (3)
Ca—O2^xiii	2.488 (3)	O2—Pt	2.0331 (18)
Pt—Ca	3.048 (4)	O2—Pt^ii	2.0331 (18)
Pt—Ca^xiv	3.048 (4)
Ca^i—Ca—Ca^ii	180.0	O2^i—Ca—O2^xiii	72.74 (8)
Ca^i—Ca—Pt	90.0	O2—Ca—O2^xviii	122.2 (2)
Ca^i—Ca—Pt^vii	90.0	O2—Ca—O2^xix	73.88 (13)
Ca^i—Ca—O1^i	46.73 (12)	O2—Ca—O2^iv	139.36 (5)
Ca^i—Ca—O1	133.27 (12)	O2—Ca—O2^xiii	72.74 (8)
Ca^i—Ca—O2^i	50.46 (6)	O2^xviii—Ca—O2^xix	79.08 (11)
Ca^i—Ca—O2	129.54 (6)	O2^xviii—Ca—O2^iv	72.74 (8)
Ca^i—Ca—O2^xviii	50.46 (6)	O2^xviii—Ca—O2^xiii	139.36 (5)
Ca^i—Ca—O2^xix	129.54 (6)	O2^xix—Ca—O2^iv	72.74 (8)
Ca^i—Ca—O2^iv	90.0	O2^xix—Ca—O2^xiii	139.36 (5)
Ca^i—Ca—O2^xiii	90.0	O2^iv—Ca—O2^xiii	122.9 (2)
Ca^ii—Ca—Pt	90.0	Ca—Pt—Ca^xiv	180.0
Ca^ii—Ca—Pt^vii	90.0	Ca—Pt—O1^x	77.07 (13)
Ca^ii—Ca—O1^i	133.27 (12)	Ca—Pt—O1^iii	102.93 (13)
Ca^ii—Ca—O1	46.73 (12)	Ca—Pt—O2^i	52.83 (6)
Ca^ii—Ca—O2^i	129.54 (6)	Ca—Pt—O2	52.83 (6)
Ca^ii—Ca—O2	50.46 (6)	Ca—Pt—O2^xvi	127.17 (6)
Ca^ii—Ca—O2^xviii	129.54 (6)	Ca—Pt—O2^xvii	127.17 (6)
Ca^ii—Ca—O2^xix	50.46 (6)	Ca^xiv—Pt—O1^x	102.93 (13)
Ca^ii—Ca—O2^iv	90.0	Ca^xiv—Pt—O1^iii	77.07 (13)
Ca^ii—Ca—O2^xiii	90.0	Ca^xiv—Pt—O2^i	127.17 (6)
Pt—Ca—Pt^vii	73.54 (11)	Ca^xiv—Pt—O2	127.17 (6)
Pt—Ca—O1^i	125.68 (6)	Ca^xiv—Pt—O2^xvi	52.83 (6)
Pt—Ca—O1	125.68 (6)	Ca^xiv—Pt—O2^xvii	52.83 (6)
Pt—Ca—O2^i	41.68 (7)	O1^x—Pt—O1^iii	180.0
Pt—Ca—O2	41.68 (7)	O1^x—Pt—O2^i	95.11 (10)
Pt—Ca—O2^xviii	88.43 (14)	O1^x—Pt—O2	95.11 (10)
Pt—Ca—O2^xix	88.43 (14)	O1^x—Pt—O2^xvi	84.89 (10)
Pt—Ca—O2^iv	155.33 (17)	O1^x—Pt—O2^xvii	84.89 (10)
Pt—Ca—O2^xiii	81.79 (8)	O1^iii—Pt—O2^i	84.89 (10)
Pt^vii—Ca—O1^i	125.68 (6)	O1^iii—Pt—O2	84.89 (10)
Pt^vii—Ca—O1	125.68 (6)	O1^iii—Pt—O2^xvi	95.11 (10)
Pt^vii—Ca—O2^i	88.43 (14)	O1^iii—Pt—O2^xvii	95.11 (10)
Pt^vii—Ca—O2	88.43 (14)	O2^i—Pt—O2	99.43 (12)
Pt^vii—Ca—O2^xviii	41.68 (7)	O2^i—Pt—O2^xvi	80.57 (12)
Pt^vii—Ca—O2^xix	41.68 (7)	O2^i—Pt—O2^xvii	180.0
Pt^vii—Ca—O2^iv	81.79 (8)	O2—Pt—O2^xvi	180.0
Pt^vii—Ca—O2^xiii	155.33 (17)	O2—Pt—O2^xvii	80.57 (12)
O1^i—Ca—O1	86.6 (2)	O2^xvi—Pt—O2^xvii	99.43 (12)
O1^i—Ca—O2^i	85.15 (8)	Ca—O1—Ca^ii	86.6 (2)
O1^i—Ca—O2	142.02 (10)	Ca—O1—Pt^ix	107.11 (6)
O1^i—Ca—O2^xviii	85.15 (8)	Ca—O1—Pt^vi	107.11 (6)
O1^i—Ca—O2^xix	142.02 (10)	Ca^ii—O1—Pt^ix	107.11 (6)
O1^i—Ca—O2^iv	69.63 (11)	Ca^ii—O1—Pt^vi	107.11 (6)
O1^i—Ca—O2^xiii	69.63 (11)	Pt^ix—O1—Pt^vi	132.3 (2)
O1—Ca—O2^i	142.02 (10)	Ca—O2—Ca^ii	79.08 (11)
O1—Ca—O2	85.15 (8)	Ca—O2—Ca^v	107.26 (8)
O1—Ca—O2^xviii	142.02 (10)	Ca—O2—Pt	85.49 (8)
O1—Ca—O2^xix	85.15 (8)	Ca—O2—Pt^ii	153.22 (13)
O1—Ca—O2^iv	69.63 (11)	Ca^ii—O2—Ca^v	107.26 (8)
O1—Ca—O2^xiii	69.63 (11)	Ca^ii—O2—Pt	153.22 (13)
O2^i—Ca—O2	79.08 (11)	Ca^ii—O2—Pt^ii	85.49 (8)
O2^i—Ca—O2^xviii	73.88 (13)	Ca^v—O2—Pt	98.14 (10)
O2^i—Ca—O2^xix	122.2 (2)	Ca^v—O2—Pt^ii	98.14 (10)
O2^i—Ca—O2^iv	139.36 (5)	Pt—O2—Pt^ii	99.43 (12)

Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x, −y, z+1/2; (viii) x−1/2, y+1/2, z; (ix) x+1/2, y+1/2, z; (x) x−1/2, y−1/2, z; (xi) −x, y, −z+1/2; (xii) −x+1, y, −z+1/2; (xiii) −x−1/2, −y−1/2, −z; (xiv) x, −y, z−1/2; (xv) x+1/2, y−1/2, z; (xvi) −x, −y, −z; (xvii) −x+1, −y, −z; (xviii) −x−1, y−1, −z+3/2; (xix) −x, y−1, −z+3/2.

(CAPTO3_49TNS_ABS_phase_2)

Crystal data

Pb	a = 4.8012 (2) Å
Mr = 207.20	V = 110.68 (2) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Pb	0.0	0.0	0.0	0.0163 (10)*

Geometric parameters (Å, º)

Pb—Pb^i	3.3950 (1)	Pb—Pb^vii	3.3950 (1)
Pb—Pb^ii	3.3950 (1)	Pb—Pb^viii	3.3950 (1)
Pb—Pb^iii	3.3950 (1)	Pb—Pb^ix	3.3950 (2)
Pb—Pb^iv	3.3950 (1)	Pb—Pb^x	3.3950 (2)
Pb—Pb^v	3.3950 (1)	Pb—Pb^xi	3.3950 (2)
Pb—Pb^vi	3.3950 (1)	Pb—Pb^xii	3.3950 (2)
Pb^i—Pb—Pb^ii	90.000 (4)	Pb^iv—Pb—Pb^viii	60.000 (2)
Pb^i—Pb—Pb^iii	90.000 (4)	Pb^iv—Pb—Pb^ix	120.0000 (12)
Pb^i—Pb—Pb^iv	180.0	Pb^iv—Pb—Pb^x	60.0000 (12)
Pb^i—Pb—Pb^v	60.000 (2)	Pb^iv—Pb—Pb^xi	120.0000 (12)
Pb^i—Pb—Pb^vi	120.000 (2)	Pb^iv—Pb—Pb^xii	60.0000 (12)
Pb^i—Pb—Pb^vii	60.000 (2)	Pb^v—Pb—Pb^vi	90.000 (4)
Pb^i—Pb—Pb^viii	120.000 (2)	Pb^v—Pb—Pb^vii	90.000 (4)
Pb^i—Pb—Pb^ix	60.0000 (12)	Pb^v—Pb—Pb^viii	180.0
Pb^i—Pb—Pb^x	120.0000 (12)	Pb^v—Pb—Pb^ix	60.0000 (12)
Pb^i—Pb—Pb^xi	60.0000 (12)	Pb^v—Pb—Pb^x	60.0000 (12)
Pb^i—Pb—Pb^xii	120.0000 (12)	Pb^v—Pb—Pb^xi	120.0000 (12)
Pb^ii—Pb—Pb^iii	180.0	Pb^v—Pb—Pb^xii	120.0000 (12)
Pb^ii—Pb—Pb^iv	90.000 (4)	Pb^vi—Pb—Pb^vii	180.0
Pb^ii—Pb—Pb^v	120.000 (2)	Pb^vi—Pb—Pb^viii	90.000 (4)
Pb^ii—Pb—Pb^vi	60.000 (2)	Pb^vi—Pb—Pb^ix	60.0000 (12)
Pb^ii—Pb—Pb^vii	120.000 (2)	Pb^vi—Pb—Pb^x	60.0000 (12)
Pb^ii—Pb—Pb^viii	60.000 (2)	Pb^vi—Pb—Pb^xi	120.0000 (12)
Pb^ii—Pb—Pb^ix	60.0000 (12)	Pb^vi—Pb—Pb^xii	120.0000 (12)
Pb^ii—Pb—Pb^x	120.0000 (12)	Pb^vii—Pb—Pb^viii	90.000 (4)
Pb^ii—Pb—Pb^xi	60.0000 (12)	Pb^vii—Pb—Pb^ix	120.0000 (12)
Pb^ii—Pb—Pb^xii	120.0000 (12)	Pb^vii—Pb—Pb^x	120.0000 (12)
Pb^iii—Pb—Pb^iv	90.000 (4)	Pb^vii—Pb—Pb^xi	60.0000 (12)
Pb^iii—Pb—Pb^v	60.000 (2)	Pb^vii—Pb—Pb^xii	60.0000 (12)
Pb^iii—Pb—Pb^vi	120.000 (2)	Pb^viii—Pb—Pb^ix	120.0000 (12)
Pb^iii—Pb—Pb^vii	60.000 (2)	Pb^viii—Pb—Pb^x	120.0000 (12)
Pb^iii—Pb—Pb^viii	120.000 (2)	Pb^viii—Pb—Pb^xi	60.0000 (12)
Pb^iii—Pb—Pb^ix	120.0000 (12)	Pb^viii—Pb—Pb^xii	60.0000 (12)
Pb^iii—Pb—Pb^x	60.0000 (12)	Pb^ix—Pb—Pb^x	90.0
Pb^iii—Pb—Pb^xi	120.0000 (12)	Pb^ix—Pb—Pb^xi	90.0
Pb^iii—Pb—Pb^xii	60.0000 (12)	Pb^ix—Pb—Pb^xii	180.0
Pb^iv—Pb—Pb^v	120.000 (2)	Pb^x—Pb—Pb^xi	180.0
Pb^iv—Pb—Pb^vi	60.000 (2)	Pb^x—Pb—Pb^xii	90.0
Pb^iv—Pb—Pb^vii	120.000 (2)	Pb^xi—Pb—Pb^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

(CAPTO3_49TNS_ABS_phase_3)

Crystal data

CW	c = 2.823 (4) Å
Mr = 195.86	V = 20.51 (3) Å^3
Hexagonal, P6m2	Z = 1
a = 2.8960 (12) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
W	0.0	0.0	0.0	0.02*
C	0.66667	0.33333	0.5	0.02*

Geometric parameters (Å, º)

W—W^i	2.8960 (12)	W—C^x	2.1883 (13)
W—W^ii	2.8960 (12)	W—C^ii	2.1883 (13)
W—W^iii	2.8960 (12)	W—C^iv	2.1883 (13)
W—W^iv	2.823 (4)	W—C	2.1883 (13)
W—W^v	2.823 (4)	C—W	2.1883 (13)
W—W^vi	2.8960 (12)	C—W^v	2.1883 (13)
W—W^vii	2.8960 (12)	C—W^vii	2.1883 (13)
W—W^viii	2.8960 (12)	C—W^xi	2.1883 (13)
W—C^ix	2.1883 (13)	C—W^viii	2.1883 (13)
W—C^i	2.1883 (13)	C—W^xii	2.1883 (13)
C^ix—W—C^i	80.35 (8)	W—C—W^v	80.35 (8)
C^ix—W—C^x	82.86 (6)	W—C—W^vii	82.86 (6)
C^ix—W—C^ii	135.08 (3)	W—C—W^xi	135.08 (3)
C^ix—W—C^iv	82.86 (6)	W—C—W^viii	82.86 (6)
C^ix—W—C	135.08 (3)	W—C—W^xii	135.08 (3)
C^i—W—C^x	135.08 (3)	W^v—C—W^vii	135.08 (3)
C^i—W—C^ii	82.86 (6)	W^v—C—W^xi	82.86 (6)
C^i—W—C^iv	135.08 (3)	W^v—C—W^viii	135.08 (3)
C^i—W—C	82.86 (6)	W^v—C—W^xii	82.86 (6)
C^x—W—C^ii	80.35 (8)	W^vii—C—W^xi	80.35 (8)
C^x—W—C^iv	82.86 (6)	W^vii—C—W^viii	82.86 (6)
C^x—W—C	135.08 (3)	W^vii—C—W^xii	135.08 (3)
C^ii—W—C^iv	135.08 (3)	W^xi—C—W^viii	135.08 (3)
C^ii—W—C	82.86 (6)	W^xi—C—W^xii	82.86 (6)
C^iv—W—C	80.35 (8)	W^viii—C—W^xii	80.35 (8)

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y, z−1; (v) x, y, z+1; (vi) x, y+1, z; (vii) x+1, y, z; (viii) x+1, y+1, z; (ix) x−1, y−1, z−1; (x) x−1, y, z−1; (xi) x+1, y, z+1; (xii) x+1, y+1, z+1.

(CAPTO3_49TNS_ABS_phase_4)

Crystal data

Ni	a = 3.529 (3) Å
Mr = 58.70	V = 43.95 (11) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni	0.0	0.0	0.0	0.01884*

Geometric parameters (Å, º)

Ni—Ni^i	2.4955 (15)	Ni—Ni^vii	2.4955 (15)
Ni—Ni^ii	2.4955 (15)	Ni—Ni^viii	2.4955 (15)
Ni—Ni^iii	2.4955 (15)	Ni—Ni^ix	2.496 (2)
Ni—Ni^iv	2.4955 (15)	Ni—Ni^x	2.496 (2)
Ni—Ni^v	2.4955 (15)	Ni—Ni^xi	2.496 (2)
Ni—Ni^vi	2.4955 (15)	Ni—Ni^xii	2.496 (2)
Ni^i—Ni—Ni^ii	90.00 (7)	Ni^iv—Ni—Ni^viii	60.00 (4)
Ni^i—Ni—Ni^iii	90.00 (7)	Ni^iv—Ni—Ni^ix	120.00 (2)
Ni^i—Ni—Ni^iv	180.0	Ni^iv—Ni—Ni^x	60.00 (2)
Ni^i—Ni—Ni^v	60.00 (4)	Ni^iv—Ni—Ni^xi	120.00 (2)
Ni^i—Ni—Ni^vi	120.00 (4)	Ni^iv—Ni—Ni^xii	60.00 (2)
Ni^i—Ni—Ni^vii	60.00 (4)	Ni^v—Ni—Ni^vi	90.00 (7)
Ni^i—Ni—Ni^viii	120.00 (4)	Ni^v—Ni—Ni^vii	90.00 (7)
Ni^i—Ni—Ni^ix	60.00 (2)	Ni^v—Ni—Ni^viii	180.0
Ni^i—Ni—Ni^x	120.00 (2)	Ni^v—Ni—Ni^ix	60.00 (2)
Ni^i—Ni—Ni^xi	60.00 (2)	Ni^v—Ni—Ni^x	60.00 (2)
Ni^i—Ni—Ni^xii	120.00 (2)	Ni^v—Ni—Ni^xi	120.00 (2)
Ni^ii—Ni—Ni^iii	180.0	Ni^v—Ni—Ni^xii	120.00 (2)
Ni^ii—Ni—Ni^iv	90.00 (7)	Ni^vi—Ni—Ni^vii	180.0
Ni^ii—Ni—Ni^v	120.00 (4)	Ni^vi—Ni—Ni^viii	90.00 (7)
Ni^ii—Ni—Ni^vi	60.00 (4)	Ni^vi—Ni—Ni^ix	60.00 (2)
Ni^ii—Ni—Ni^vii	120.00 (4)	Ni^vi—Ni—Ni^x	60.00 (2)
Ni^ii—Ni—Ni^viii	60.00 (4)	Ni^vi—Ni—Ni^xi	120.00 (2)
Ni^ii—Ni—Ni^ix	60.00 (2)	Ni^vi—Ni—Ni^xii	120.00 (2)
Ni^ii—Ni—Ni^x	120.00 (2)	Ni^vii—Ni—Ni^viii	90.00 (7)
Ni^ii—Ni—Ni^xi	60.00 (2)	Ni^vii—Ni—Ni^ix	120.00 (2)
Ni^ii—Ni—Ni^xii	120.00 (2)	Ni^vii—Ni—Ni^x	120.00 (2)
Ni^iii—Ni—Ni^iv	90.00 (7)	Ni^vii—Ni—Ni^xi	60.00 (2)
Ni^iii—Ni—Ni^v	60.00 (4)	Ni^vii—Ni—Ni^xii	60.00 (2)
Ni^iii—Ni—Ni^vi	120.00 (4)	Ni^viii—Ni—Ni^ix	120.00 (2)
Ni^iii—Ni—Ni^vii	60.00 (4)	Ni^viii—Ni—Ni^x	120.00 (2)
Ni^iii—Ni—Ni^viii	120.00 (4)	Ni^viii—Ni—Ni^xi	60.00 (2)
Ni^iii—Ni—Ni^ix	120.00 (2)	Ni^viii—Ni—Ni^xii	60.00 (2)
Ni^iii—Ni—Ni^x	60.00 (2)	Ni^ix—Ni—Ni^x	90.0
Ni^iii—Ni—Ni^xi	120.00 (2)	Ni^ix—Ni—Ni^xi	90.0
Ni^iii—Ni—Ni^xii	60.00 (2)	Ni^ix—Ni—Ni^xii	180.0
Ni^iv—Ni—Ni^v	120.00 (4)	Ni^x—Ni—Ni^xi	180.0
Ni^iv—Ni—Ni^vi	60.00 (4)	Ni^x—Ni—Ni^xii	90.0
Ni^iv—Ni—Ni^vii	120.00 (4)	Ni^xi—Ni—Ni^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

(CAPTO3_49TNS_ABS_phase_5)

Crystal data

CaO4Pt3	a = 5.6648 (9) Å
Mr = 689.35	V = 181.78 (8) Å^3
Cubic, Pm3n	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.0	0.031 (16)*
PT2	0.25	0.5	0.0	0.004 (2)*
O3	0.25	0.25	0.25	−0.000 (3)*

Geometric parameters (Å, º)

CA1—PT2^i	3.1667 (5)	CA1—O3^vii	2.4529 (3)
CA1—PT2	3.1667 (5)	CA1—O3^xvii	2.4529 (3)
CA1—PT2^ii	3.1667 (4)	PT2—CA1	3.1667 (5)
CA1—PT2^iii	3.1667 (4)	PT2—CA1^xviii	3.1667 (5)
CA1—PT2^iv	3.1667 (4)	PT2—CA1^xix	3.1667 (4)
CA1—PT2^v	3.1667 (4)	PT2—CA1^xx	3.1667 (4)
CA1—PT2^vi	3.1667 (4)	PT2—PT2^ix	2.8324 (4)
CA1—PT2^vii	3.1667 (4)	PT2—PT2^xxi	2.8324 (4)
CA1—PT2^viii	3.1667 (5)	PT2—O3	2.0028 (2)
CA1—PT2^ix	3.1667 (5)	PT2—O3^xii	2.0028 (2)
CA1—PT2^x	3.1667 (4)	PT2—O3^xxii	2.0028 (2)
CA1—PT2^xi	3.1667 (4)	PT2—O3^xxiii	2.0028 (2)
CA1—O3	2.4529 (3)	O3—CA1	2.4529 (3)
CA1—O3^xii	2.4529 (3)	O3—CA1^xx	2.4529 (3)
CA1—O3^xiii	2.4529 (3)	O3—PT2	2.0028 (2)
CA1—O3^xiv	2.4529 (3)	O3—PT2^iii	2.0028 (2)
CA1—O3^xv	2.4529 (3)	O3—PT2^v	2.0028 (3)
CA1—O3^xvi	2.4529 (3)
PT2^i—CA1—PT2	126.8699	PT2^vii—CA1—PT2^x	66.422 (5)
PT2^i—CA1—PT2^ii	113.578 (4)	PT2^vii—CA1—PT2^xi	113.578 (5)
PT2^i—CA1—PT2^iii	113.578 (4)	PT2^vii—CA1—O3	75.037 (8)
PT2^i—CA1—PT2^iv	113.5782 (11)	PT2^vii—CA1—O3^xii	39.232 (2)
PT2^i—CA1—PT2^v	66.4218 (11)	PT2^vii—CA1—O3^xiii	140.769 (2)
PT2^i—CA1—PT2^vi	113.5782 (11)	PT2^vii—CA1—O3^xiv	75.037 (8)
PT2^i—CA1—PT2^vii	66.4218 (11)	PT2^vii—CA1—O3^xv	104.963 (8)
PT2^i—CA1—PT2^viii	53.1301	PT2^vii—CA1—O3^xvi	140.769 (2)
PT2^i—CA1—PT2^ix	180.0	PT2^vii—CA1—O3^vii	39.232 (2)
PT2^i—CA1—PT2^x	66.422 (4)	PT2^vii—CA1—O3^xvii	104.963 (8)
PT2^i—CA1—PT2^xi	66.422 (4)	PT2^viii—CA1—PT2^ix	126.8699
PT2^i—CA1—O3	104.9632 (11)	PT2^viii—CA1—PT2^x	66.422 (4)
PT2^i—CA1—O3^xii	104.9632 (11)	PT2^viii—CA1—PT2^xi	66.422 (4)
PT2^i—CA1—O3^xiii	140.768 (5)	PT2^viii—CA1—O3	140.768 (5)
PT2^i—CA1—O3^xiv	39.231 (5)	PT2^viii—CA1—O3^xii	140.768 (5)
PT2^i—CA1—O3^xv	140.768 (5)	PT2^viii—CA1—O3^xiii	104.9632 (11)
PT2^i—CA1—O3^xvi	75.0368 (11)	PT2^viii—CA1—O3^xiv	75.0368 (11)
PT2^i—CA1—O3^vii	39.231 (5)	PT2^viii—CA1—O3^xv	104.9632 (11)
PT2^i—CA1—O3^xvii	75.0368 (11)	PT2^viii—CA1—O3^xvi	39.231 (5)
PT2—CA1—PT2^ii	66.422 (4)	PT2^viii—CA1—O3^vii	75.0368 (11)
PT2—CA1—PT2^iii	66.422 (4)	PT2^viii—CA1—O3^xvii	39.231 (5)
PT2—CA1—PT2^iv	113.5782 (11)	PT2^ix—CA1—PT2^x	113.578 (4)
PT2—CA1—PT2^v	66.4218 (11)	PT2^ix—CA1—PT2^xi	113.578 (4)
PT2—CA1—PT2^vi	113.5782 (11)	PT2^ix—CA1—O3	75.0368 (11)
PT2—CA1—PT2^vii	66.4218 (11)	PT2^ix—CA1—O3^xii	75.0368 (11)
PT2—CA1—PT2^viii	180.0	PT2^ix—CA1—O3^xiii	39.231 (5)
PT2—CA1—PT2^ix	53.1301	PT2^ix—CA1—O3^xiv	140.768 (5)
PT2—CA1—PT2^x	113.578 (4)	PT2^ix—CA1—O3^xv	39.231 (5)
PT2—CA1—PT2^xi	113.578 (4)	PT2^ix—CA1—O3^xvi	104.9632 (11)
PT2—CA1—O3	39.231 (5)	PT2^ix—CA1—O3^vii	140.768 (5)
PT2—CA1—O3^xii	39.231 (5)	PT2^ix—CA1—O3^xvii	104.9632 (11)
PT2—CA1—O3^xiii	75.0368 (11)	PT2^x—CA1—PT2^xi	126.870 (10)
PT2—CA1—O3^xiv	104.9632 (11)	PT2^x—CA1—O3	140.769 (3)
PT2—CA1—O3^xv	75.0368 (11)	PT2^x—CA1—O3^xii	75.037 (9)
PT2—CA1—O3^xvi	140.768 (5)	PT2^x—CA1—O3^xiii	140.769 (3)
PT2—CA1—O3^vii	104.9632 (11)	PT2^x—CA1—O3^xiv	104.963 (9)
PT2—CA1—O3^xvii	140.768 (5)	PT2^x—CA1—O3^xv	75.037 (9)
PT2^ii—CA1—PT2^iii	126.870 (10)	PT2^x—CA1—O3^xvi	104.963 (9)
PT2^ii—CA1—PT2^iv	113.578 (5)	PT2^x—CA1—O3^vii	39.232 (3)
PT2^ii—CA1—PT2^v	113.578 (5)	PT2^x—CA1—O3^xvii	39.232 (3)
PT2^ii—CA1—PT2^vi	66.422 (5)	PT2^xi—CA1—O3	75.037 (9)
PT2^ii—CA1—PT2^vii	66.422 (5)	PT2^xi—CA1—O3^xii	140.769 (3)
PT2^ii—CA1—PT2^viii	113.578 (4)	PT2^xi—CA1—O3^xiii	75.037 (9)
PT2^ii—CA1—PT2^ix	66.422 (4)	PT2^xi—CA1—O3^xiv	39.232 (3)
PT2^ii—CA1—PT2^x	53.130 (10)	PT2^xi—CA1—O3^xv	140.769 (3)
PT2^ii—CA1—PT2^xi	180.0	PT2^xi—CA1—O3^xvi	39.232 (3)
PT2^ii—CA1—O3	104.963 (9)	PT2^xi—CA1—O3^vii	104.963 (9)
PT2^ii—CA1—O3^xii	39.232 (3)	PT2^xi—CA1—O3^xvii	104.963 (9)
PT2^ii—CA1—O3^xiii	104.963 (9)	O3—CA1—O3^xii	70.529 (12)
PT2^ii—CA1—O3^xiv	140.769 (3)	O3—CA1—O3^xiii	70.529 (6)
PT2^ii—CA1—O3^xv	39.232 (3)	O3—CA1—O3^xiv	70.529 (6)
PT2^ii—CA1—O3^xvi	140.769 (3)	O3—CA1—O3^xv	109.471 (6)
PT2^ii—CA1—O3^vii	75.037 (9)	O3—CA1—O3^xvi	109.471 (12)
PT2^ii—CA1—O3^xvii	75.037 (9)	O3—CA1—O3^vii	109.471 (6)
PT2^iii—CA1—PT2^iv	66.422 (5)	O3—CA1—O3^xvii	180.0
PT2^iii—CA1—PT2^v	66.422 (5)	O3^xii—CA1—O3^xiii	109.471 (6)
PT2^iii—CA1—PT2^vi	113.578 (5)	O3^xii—CA1—O3^xiv	109.471 (6)
PT2^iii—CA1—PT2^vii	113.578 (5)	O3^xii—CA1—O3^xv	70.529 (6)
PT2^iii—CA1—PT2^viii	113.578 (4)	O3^xii—CA1—O3^xvi	180.0
PT2^iii—CA1—PT2^ix	66.422 (4)	O3^xii—CA1—O3^vii	70.529 (6)
PT2^iii—CA1—PT2^x	180.0	O3^xii—CA1—O3^xvii	109.471 (12)
PT2^iii—CA1—PT2^xi	53.130 (10)	O3^xiii—CA1—O3^xiv	109.471 (12)
PT2^iii—CA1—O3	39.232 (3)	O3^xiii—CA1—O3^xv	70.529 (12)
PT2^iii—CA1—O3^xii	104.963 (9)	O3^xiii—CA1—O3^xvi	70.529 (6)
PT2^iii—CA1—O3^xiii	39.232 (3)	O3^xiii—CA1—O3^vii	180.0
PT2^iii—CA1—O3^xiv	75.037 (9)	O3^xiii—CA1—O3^xvii	109.471 (6)
PT2^iii—CA1—O3^xv	104.963 (9)	O3^xiv—CA1—O3^xv	180.0
PT2^iii—CA1—O3^xvi	75.037 (9)	O3^xiv—CA1—O3^xvi	70.529 (6)
PT2^iii—CA1—O3^vii	140.769 (3)	O3^xiv—CA1—O3^vii	70.529 (12)
PT2^iii—CA1—O3^xvii	140.769 (3)	O3^xiv—CA1—O3^xvii	109.471 (6)
PT2^iv—CA1—PT2^v	126.870 (10)	O3^xv—CA1—O3^xvi	109.471 (6)
PT2^iv—CA1—PT2^vi	53.130 (10)	O3^xv—CA1—O3^vii	109.471 (12)
PT2^iv—CA1—PT2^vii	180.0	O3^xv—CA1—O3^xvii	70.529 (6)
PT2^iv—CA1—PT2^viii	66.4218 (11)	O3^xvi—CA1—O3^vii	109.471 (6)
PT2^iv—CA1—PT2^ix	66.4218 (11)	O3^xvi—CA1—O3^xvii	70.529 (12)
PT2^iv—CA1—PT2^x	113.578 (5)	O3^vii—CA1—O3^xvii	70.529 (6)
PT2^iv—CA1—PT2^xi	66.422 (5)	CA1—PT2—CA1^xviii	126.8699
PT2^iv—CA1—O3	104.963 (8)	CA1—PT2—CA1^xix	101.537 (2)
PT2^iv—CA1—O3^xii	140.769 (2)	CA1—PT2—CA1^xx	101.537 (2)
PT2^iv—CA1—O3^xiii	39.232 (2)	CA1—PT2—O3	50.769 (5)
PT2^iv—CA1—O3^xiv	104.963 (8)	CA1—PT2—O3^xii	50.769 (5)
PT2^iv—CA1—O3^xv	75.037 (8)	CA1—PT2—O3^xxii	129.232 (5)
PT2^iv—CA1—O3^xvi	39.232 (2)	CA1—PT2—O3^xxiii	129.232 (5)
PT2^iv—CA1—O3^vii	140.769 (2)	CA1^xviii—PT2—CA1^xix	101.537 (2)
PT2^iv—CA1—O3^xvii	75.037 (8)	CA1^xviii—PT2—CA1^xx	101.537 (2)
PT2^v—CA1—PT2^vi	180.0	CA1^xviii—PT2—O3	129.232 (5)
PT2^v—CA1—PT2^vii	53.130 (10)	CA1^xviii—PT2—O3^xii	129.232 (5)
PT2^v—CA1—PT2^viii	113.5782 (11)	CA1^xviii—PT2—O3^xxii	50.769 (5)
PT2^v—CA1—PT2^ix	113.5782 (11)	CA1^xviii—PT2—O3^xxiii	50.769 (5)
PT2^v—CA1—PT2^x	113.578 (5)	CA1^xix—PT2—CA1^xx	126.870 (10)
PT2^v—CA1—PT2^xi	66.422 (5)	CA1^xix—PT2—O3	129.232 (7)
PT2^v—CA1—O3	39.232 (2)	CA1^xix—PT2—O3^xii	50.769 (7)
PT2^v—CA1—O3^xii	75.037 (8)	CA1^xix—PT2—O3^xxii	129.232 (7)
PT2^v—CA1—O3^xiii	104.963 (8)	CA1^xix—PT2—O3^xxiii	50.769 (7)
PT2^v—CA1—O3^xiv	39.232 (2)	CA1^xx—PT2—O3	50.769 (7)
PT2^v—CA1—O3^xv	140.769 (2)	CA1^xx—PT2—O3^xii	129.232 (7)
PT2^v—CA1—O3^xvi	104.963 (8)	CA1^xx—PT2—O3^xxii	50.769 (7)
PT2^v—CA1—O3^vii	75.037 (8)	CA1^xx—PT2—O3^xxiii	129.232 (7)
PT2^v—CA1—O3^xvii	140.769 (2)	O3—PT2—O3^xii	90.000 (12)
PT2^vi—CA1—PT2^vii	126.870 (10)	O3—PT2—O3^xxii	90.000 (12)
PT2^vi—CA1—PT2^viii	66.4218 (11)	O3—PT2—O3^xxiii	180.0
PT2^vi—CA1—PT2^ix	66.4218 (11)	O3^xii—PT2—O3^xxii	180.0
PT2^vi—CA1—PT2^x	66.422 (5)	O3^xii—PT2—O3^xxiii	90.000 (12)
PT2^vi—CA1—PT2^xi	113.578 (5)	O3^xxii—PT2—O3^xxiii	90.000 (12)
PT2^vi—CA1—O3	140.769 (2)	CA1—O3—CA1^xx	180.0
PT2^vi—CA1—O3^xii	104.963 (8)	CA1—O3—PT2	90.000 (10)
PT2^vi—CA1—O3^xiii	75.037 (8)	CA1—O3—PT2^iii	90.000 (10)
PT2^vi—CA1—O3^xiv	140.769 (2)	CA1—O3—PT2^v	90.0
PT2^vi—CA1—O3^xv	39.232 (2)	CA1^xx—O3—PT2	90.000 (10)
PT2^vi—CA1—O3^xvi	75.037 (8)	CA1^xx—O3—PT2^iii	90.000 (10)
PT2^vi—CA1—O3^vii	104.963 (8)	CA1^xx—O3—PT2^v	90.0
PT2^vi—CA1—O3^xvii	39.232 (2)	PT2—O3—PT2^iii	120.000 (7)
PT2^vii—CA1—PT2^viii	113.5782 (11)	PT2—O3—PT2^v	120.000 (4)
PT2^vii—CA1—PT2^ix	113.5782 (11)	PT2^iii—O3—PT2^v	120.000 (4)

Symmetry codes: (i) x, y−1, z; (ii) z, x, y−1; (iii) z, x, y; (iv) y−1, z, x; (v) y, z, x; (vi) y−1, −z, −x; (vii) y, −z, −x; (viii) −x, y−1, −z; (ix) −x, y, −z; (x) −z, −x, y−1; (xi) −z, −x, y; (xii) x, y, −z; (xiii) −z, x, y; (xiv) y, −z, x; (xv) −z, x, −y; (xvi) −y, −z, x; (xvii) y−1/2, x−1/2, z−1/2; (xviii) x, y+1, z; (xix) y+1/2, x+1/2, z−1/2; (xx) y+1/2, x+1/2, z+1/2; (xxi) −x+1, y, −z; (xxii) y, −z+1, x; (xxiii) y, −z+1, −x.

(CAPTO3_49TNS_ABS_phase_6)

Crystal data

Pt	a = 3.9231 Å
Mr = 195.09	V = 60.38 Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Pt1	0.0	0.0	0.0	0.0*

Geometric parameters (Å, º)

Pt1—Pt1^i	2.7741	Pt1—Pt1^vii	2.7741
Pt1—Pt1^ii	2.7741	Pt1—Pt1^viii	2.7741
Pt1—Pt1^iii	2.7741	Pt1—Pt1^ix	2.7741
Pt1—Pt1^iv	2.7741	Pt1—Pt1^x	2.7741
Pt1—Pt1^v	2.7741	Pt1—Pt1^xi	2.7741
Pt1—Pt1^vi	2.7741	Pt1—Pt1^xii	2.7741
Pt1^i—Pt1—Pt1^ii	90.0	Pt1^iv—Pt1—Pt1^viii	60.0
Pt1^i—Pt1—Pt1^iii	90.0	Pt1^iv—Pt1—Pt1^ix	120.0
Pt1^i—Pt1—Pt1^iv	180.0	Pt1^iv—Pt1—Pt1^x	60.0
Pt1^i—Pt1—Pt1^v	60.0	Pt1^iv—Pt1—Pt1^xi	120.0
Pt1^i—Pt1—Pt1^vi	120.0	Pt1^iv—Pt1—Pt1^xii	60.0
Pt1^i—Pt1—Pt1^vii	60.0	Pt1^v—Pt1—Pt1^vi	90.0
Pt1^i—Pt1—Pt1^viii	120.0	Pt1^v—Pt1—Pt1^vii	90.0
Pt1^i—Pt1—Pt1^ix	60.0	Pt1^v—Pt1—Pt1^viii	180.0
Pt1^i—Pt1—Pt1^x	120.0	Pt1^v—Pt1—Pt1^ix	60.0
Pt1^i—Pt1—Pt1^xi	60.0	Pt1^v—Pt1—Pt1^x	60.0
Pt1^i—Pt1—Pt1^xii	120.0	Pt1^v—Pt1—Pt1^xi	120.0
Pt1^ii—Pt1—Pt1^iii	180.0	Pt1^v—Pt1—Pt1^xii	120.0
Pt1^ii—Pt1—Pt1^iv	90.0	Pt1^vi—Pt1—Pt1^vii	180.0
Pt1^ii—Pt1—Pt1^v	120.0	Pt1^vi—Pt1—Pt1^viii	90.0
Pt1^ii—Pt1—Pt1^vi	60.0	Pt1^vi—Pt1—Pt1^ix	60.0
Pt1^ii—Pt1—Pt1^vii	120.0	Pt1^vi—Pt1—Pt1^x	60.0
Pt1^ii—Pt1—Pt1^viii	60.0	Pt1^vi—Pt1—Pt1^xi	120.0
Pt1^ii—Pt1—Pt1^ix	60.0	Pt1^vi—Pt1—Pt1^xii	120.0
Pt1^ii—Pt1—Pt1^x	120.0	Pt1^vii—Pt1—Pt1^viii	90.0
Pt1^ii—Pt1—Pt1^xi	60.0	Pt1^vii—Pt1—Pt1^ix	120.0
Pt1^ii—Pt1—Pt1^xii	120.0	Pt1^vii—Pt1—Pt1^x	120.0
Pt1^iii—Pt1—Pt1^iv	90.0	Pt1^vii—Pt1—Pt1^xi	60.0
Pt1^iii—Pt1—Pt1^v	60.0	Pt1^vii—Pt1—Pt1^xii	60.0
Pt1^iii—Pt1—Pt1^vi	120.0	Pt1^viii—Pt1—Pt1^ix	120.0
Pt1^iii—Pt1—Pt1^vii	60.0	Pt1^viii—Pt1—Pt1^x	120.0
Pt1^iii—Pt1—Pt1^viii	120.0	Pt1^viii—Pt1—Pt1^xi	60.0
Pt1^iii—Pt1—Pt1^ix	120.0	Pt1^viii—Pt1—Pt1^xii	60.0
Pt1^iii—Pt1—Pt1^x	60.0	Pt1^ix—Pt1—Pt1^x	90.0
Pt1^iii—Pt1—Pt1^xi	120.0	Pt1^ix—Pt1—Pt1^xi	90.0
Pt1^iii—Pt1—Pt1^xii	60.0	Pt1^ix—Pt1—Pt1^xii	180.0
Pt1^iv—Pt1—Pt1^v	120.0	Pt1^x—Pt1—Pt1^xi	180.0
Pt1^iv—Pt1—Pt1^vi	60.0	Pt1^x—Pt1—Pt1^xii	90.0
Pt1^iv—Pt1—Pt1^vii	120.0	Pt1^xi—Pt1—Pt1^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

 

(CAPTO3_88TNS_ABS_phase_1)

Crystal data

CaO3Pt	b = 9.6954 (8) Å
Mr = 283.17	c = 7.2576 (5) Å
Orthorhombic, Cmcm	V = 216.90 (2) Å^3
a = 3.0825 (2) Å	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.0	0.2485 (6)	0.25	0.0054 (12)*
Pt	0.0	0.0	0.0	0.0010 (6)*
O1	0.5	0.4165 (5)	0.25	0.0012 (9)*
O2	0.5	0.1300 (3)	0.0482 (4)	0.0035 (8)*

Geometric parameters (Å, º)

Ca—Ca^i	3.0825 (2)	Pt—Ca^x	3.408 (4)
Ca—Ca^ii	3.0825 (2)	Pt—Ca^xv	3.408 (4)
Ca—Ca^iii	3.9426 (3)	Pt—Ca^iii	3.408 (4)
Ca—Ca^iv	3.9426 (3)	Pt—Ca^v	3.408 (4)
Ca—Ca^v	3.9426 (3)	Pt—Pt^i	3.0825 (2)
Ca—Ca^vi	3.9426 (3)	Pt—Pt^ii	3.0825 (2)
Ca—Pt	3.016 (4)	Pt—O1^x	1.987 (2)
Ca—Pt^vii	3.016 (4)	Pt—O1^iii	1.987 (2)
Ca—Pt^viii	3.408 (4)	Pt—O2^i	2.022 (2)
Ca—Pt^ix	3.408 (4)	Pt—O2	2.022 (2)
Ca—Pt^iv	3.408 (4)	Pt—O2^xvi	2.022 (2)
Ca—Pt^vi	3.408 (4)	Pt—O2^xvii	2.022 (2)
Ca—O1^i	2.243 (5)	O1—Ca	2.243 (5)
Ca—O1	2.243 (5)	O1—Ca^ii	2.243 (5)
Ca—O1^x	3.218 (7)	O1—Ca^ix	3.218 (7)
Ca—O2^i	2.416 (3)	O1—Pt^ix	1.987 (2)
Ca—O2	2.416 (3)	O1—Pt^vi	1.987 (2)
Ca—O2^xi	2.416 (3)	O2—Ca	2.416 (3)
Ca—O2^xii	2.416 (3)	O2—Ca^ii	2.416 (3)
Ca—O2^iv	2.464 (4)	O2—Ca^v	2.464 (4)
Ca—O2^xiii	2.464 (4)	O2—Pt	2.022 (2)
Pt—Ca	3.016 (4)	O2—Pt^ii	2.022 (2)
Pt—Ca^xiv	3.016 (4)
Ca^i—Ca—Ca^ii	180.0	O2^i—Ca—O2^xiii	72.23 (10)
Ca^i—Ca—Pt	90.0	O2—Ca—O2^xviii	123.3 (3)
Ca^i—Ca—Pt^vii	90.0	O2—Ca—O2^xix	74.61 (15)
Ca^i—Ca—O1^i	46.60 (13)	O2—Ca—O2^iv	139.42 (6)
Ca^i—Ca—O1	133.40 (13)	O2—Ca—O2^xiii	72.23 (10)
Ca^i—Ca—O2^i	50.37 (6)	O2^xviii—Ca—O2^xix	79.26 (13)
Ca^i—Ca—O2	129.63 (6)	O2^xviii—Ca—O2^iv	72.23 (10)
Ca^i—Ca—O2^xviii	50.37 (6)	O2^xviii—Ca—O2^xiii	139.42 (6)
Ca^i—Ca—O2^xix	129.63 (6)	O2^xix—Ca—O2^iv	72.23 (10)
Ca^i—Ca—O2^iv	90.0	O2^xix—Ca—O2^xiii	139.42 (6)
Ca^i—Ca—O2^xiii	90.0	O2^iv—Ca—O2^xiii	122.9 (3)
Ca^ii—Ca—Pt	90.0	Ca—Pt—Ca^xiv	180.0
Ca^ii—Ca—Pt^vii	90.0	Ca—Pt—O1^x	77.05 (15)
Ca^ii—Ca—O1^i	133.40 (13)	Ca—Pt—O1^iii	102.95 (15)
Ca^ii—Ca—O1	46.60 (13)	Ca—Pt—O2^i	52.97 (8)
Ca^ii—Ca—O2^i	129.63 (6)	Ca—Pt—O2	52.97 (8)
Ca^ii—Ca—O2	50.37 (6)	Ca—Pt—O2^xvi	127.03 (8)
Ca^ii—Ca—O2^xviii	129.63 (6)	Ca—Pt—O2^xvii	127.03 (8)
Ca^ii—Ca—O2^xix	50.37 (6)	Ca^xiv—Pt—O1^x	102.95 (15)
Ca^ii—Ca—O2^iv	90.0	Ca^xiv—Pt—O1^iii	77.05 (15)
Ca^ii—Ca—O2^xiii	90.0	Ca^xiv—Pt—O2^i	127.03 (8)
Pt—Ca—Pt^vii	73.97 (12)	Ca^xiv—Pt—O2	127.03 (8)
Pt—Ca—O1^i	125.47 (7)	Ca^xiv—Pt—O2^xvi	52.97 (8)
Pt—Ca—O1	125.47 (7)	Ca^xiv—Pt—O2^xvii	52.97 (8)
Pt—Ca—O2^i	41.91 (8)	O1^x—Pt—O1^iii	180.0
Pt—Ca—O2	41.91 (8)	O1^x—Pt—O2^i	95.50 (11)
Pt—Ca—O2^xviii	89.14 (16)	O1^x—Pt—O2	95.50 (11)
Pt—Ca—O2^xix	89.14 (16)	O1^x—Pt—O2^xvi	84.50 (11)
Pt—Ca—O2^iv	155.6 (2)	O1^x—Pt—O2^xvii	84.50 (11)
Pt—Ca—O2^xiii	81.57 (9)	O1^iii—Pt—O2^i	84.50 (11)
Pt^vii—Ca—O1^i	125.47 (7)	O1^iii—Pt—O2	84.50 (11)
Pt^vii—Ca—O1	125.47 (7)	O1^iii—Pt—O2^xvi	95.50 (11)
Pt^vii—Ca—O2^i	89.14 (16)	O1^iii—Pt—O2^xvii	95.50 (11)
Pt^vii—Ca—O2	89.14 (16)	O2^i—Pt—O2	99.34 (13)
Pt^vii—Ca—O2^xviii	41.91 (8)	O2^i—Pt—O2^xvi	80.66 (13)
Pt^vii—Ca—O2^xix	41.91 (8)	O2^i—Pt—O2^xvii	180.0
Pt^vii—Ca—O2^iv	81.57 (9)	O2—Pt—O2^xvi	180.0
Pt^vii—Ca—O2^xiii	155.6 (2)	O2—Pt—O2^xvii	80.66 (13)
O1^i—Ca—O1	86.8 (3)	O2^xvi—Pt—O2^xvii	99.34 (13)
O1^i—Ca—O2^i	84.66 (9)	Ca—O1—Ca^ii	86.8 (3)
O1^i—Ca—O2	141.59 (11)	Ca—O1—Pt^ix	107.21 (7)
O1^i—Ca—O2^xviii	84.66 (9)	Ca—O1—Pt^vi	107.21 (7)
O1^i—Ca—O2^xix	141.59 (11)	Ca^ii—O1—Pt^ix	107.21 (7)
O1^i—Ca—O2^iv	69.68 (13)	Ca^ii—O1—Pt^vi	107.21 (7)
O1^i—Ca—O2^xiii	69.68 (13)	Pt^ix—O1—Pt^vi	131.9 (3)
O1—Ca—O2^i	141.59 (11)	Ca—O2—Ca^ii	79.26 (13)
O1—Ca—O2	84.66 (9)	Ca—O2—Ca^v	107.77 (10)
O1—Ca—O2^xviii	141.59 (11)	Ca—O2—Pt	85.12 (9)
O1—Ca—O2^xix	84.66 (9)	Ca—O2—Pt^ii	152.56 (15)
O1—Ca—O2^iv	69.68 (13)	Ca^ii—O2—Ca^v	107.77 (10)
O1—Ca—O2^xiii	69.68 (13)	Ca^ii—O2—Pt	152.56 (15)
O2^i—Ca—O2	79.26 (13)	Ca^ii—O2—Pt^ii	85.12 (9)
O2^i—Ca—O2^xviii	74.61 (15)	Ca^v—O2—Pt	98.40 (12)
O2^i—Ca—O2^xix	123.3 (3)	Ca^v—O2—Pt^ii	98.40 (12)
O2^i—Ca—O2^iv	139.42 (6)	Pt—O2—Pt^ii	99.34 (13)

Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) x−1/2, −y+1/2, z−1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x+1/2, −y+1/2, z+1/2; (vii) x, −y, z+1/2; (viii) x−1/2, y+1/2, z; (ix) x+1/2, y+1/2, z; (x) x−1/2, y−1/2, z; (xi) −x, y, −z+1/2; (xii) −x+1, y, −z+1/2; (xiii) −x−1/2, −y−1/2, −z; (xiv) x, −y, z−1/2; (xv) x+1/2, y−1/2, z; (xvi) −x, −y, −z; (xvii) −x+1, −y, −z; (xviii) −x−1, y−1, −z+3/2; (xix) −x, y−1, −z+3/2.

(CAPTO3_88TNS_ABS_phase_2)

Crystal data

Pb	a = 4.7171 (3) Å
Mr = 207.20	V = 104.96 (2) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Pb	0.0	0.0	0.0	0.0124 (9)*

Geometric parameters (Å, º)

Pb—Pb^i	3.3355 (1)	Pb—Pb^vii	3.3355 (1)
Pb—Pb^ii	3.3355 (1)	Pb—Pb^viii	3.3355 (1)
Pb—Pb^iii	3.3355 (1)	Pb—Pb^ix	3.3355 (2)
Pb—Pb^iv	3.3355 (1)	Pb—Pb^x	3.3355 (2)
Pb—Pb^v	3.3355 (1)	Pb—Pb^xi	3.3355 (2)
Pb—Pb^vi	3.3355 (1)	Pb—Pb^xii	3.3355 (2)
Pb^i—Pb—Pb^ii	90.000 (4)	Pb^iv—Pb—Pb^viii	60.000 (2)
Pb^i—Pb—Pb^iii	90.000 (4)	Pb^iv—Pb—Pb^ix	120.0000 (12)
Pb^i—Pb—Pb^iv	180.0	Pb^iv—Pb—Pb^x	60.0000 (12)
Pb^i—Pb—Pb^v	60.000 (2)	Pb^iv—Pb—Pb^xi	120.0000 (12)
Pb^i—Pb—Pb^vi	120.000 (2)	Pb^iv—Pb—Pb^xii	60.0000 (12)
Pb^i—Pb—Pb^vii	60.000 (2)	Pb^v—Pb—Pb^vi	90.000 (4)
Pb^i—Pb—Pb^viii	120.000 (2)	Pb^v—Pb—Pb^vii	90.000 (4)
Pb^i—Pb—Pb^ix	60.0000 (12)	Pb^v—Pb—Pb^viii	180.0
Pb^i—Pb—Pb^x	120.0000 (12)	Pb^v—Pb—Pb^ix	60.0000 (12)
Pb^i—Pb—Pb^xi	60.0000 (12)	Pb^v—Pb—Pb^x	60.0000 (12)
Pb^i—Pb—Pb^xii	120.0000 (12)	Pb^v—Pb—Pb^xi	120.0000 (12)
Pb^ii—Pb—Pb^iii	180.0	Pb^v—Pb—Pb^xii	120.0000 (12)
Pb^ii—Pb—Pb^iv	90.000 (4)	Pb^vi—Pb—Pb^vii	180.0
Pb^ii—Pb—Pb^v	120.000 (2)	Pb^vi—Pb—Pb^viii	90.000 (4)
Pb^ii—Pb—Pb^vi	60.000 (2)	Pb^vi—Pb—Pb^ix	60.0000 (12)
Pb^ii—Pb—Pb^vii	120.000 (2)	Pb^vi—Pb—Pb^x	60.0000 (12)
Pb^ii—Pb—Pb^viii	60.000 (2)	Pb^vi—Pb—Pb^xi	120.0000 (12)
Pb^ii—Pb—Pb^ix	60.0000 (12)	Pb^vi—Pb—Pb^xii	120.0000 (12)
Pb^ii—Pb—Pb^x	120.0000 (12)	Pb^vii—Pb—Pb^viii	90.000 (4)
Pb^ii—Pb—Pb^xi	60.0000 (12)	Pb^vii—Pb—Pb^ix	120.0000 (12)
Pb^ii—Pb—Pb^xii	120.0000 (12)	Pb^vii—Pb—Pb^x	120.0000 (12)
Pb^iii—Pb—Pb^iv	90.000 (4)	Pb^vii—Pb—Pb^xi	60.0000 (12)
Pb^iii—Pb—Pb^v	60.000 (2)	Pb^vii—Pb—Pb^xii	60.0000 (12)
Pb^iii—Pb—Pb^vi	120.000 (2)	Pb^viii—Pb—Pb^ix	120.0000 (12)
Pb^iii—Pb—Pb^vii	60.000 (2)	Pb^viii—Pb—Pb^x	120.0000 (12)
Pb^iii—Pb—Pb^viii	120.000 (2)	Pb^viii—Pb—Pb^xi	60.0000 (12)
Pb^iii—Pb—Pb^ix	120.0000 (12)	Pb^viii—Pb—Pb^xii	60.0000 (12)
Pb^iii—Pb—Pb^x	60.0000 (12)	Pb^ix—Pb—Pb^x	90.0
Pb^iii—Pb—Pb^xi	120.0000 (12)	Pb^ix—Pb—Pb^xi	90.0
Pb^iii—Pb—Pb^xii	60.0000 (12)	Pb^ix—Pb—Pb^xii	180.0
Pb^iv—Pb—Pb^v	120.000 (2)	Pb^x—Pb—Pb^xi	180.0
Pb^iv—Pb—Pb^vi	60.000 (2)	Pb^x—Pb—Pb^xii	90.0
Pb^iv—Pb—Pb^vii	120.000 (2)	Pb^xi—Pb—Pb^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

(CAPTO3_88TNS_ABS_phase_3)

Crystal data

CW	c = 2.822 (6) Å
Mr = 195.86	V = 20.29 (4) Å^3
Hexagonal, P6m2	Z = 1
a = 2.8816 (18) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
W	0.0	0.0	0.0	0.02*
C	0.66667	0.33333	0.5	0.02*

Geometric parameters (Å, º)

W—W^i	2.8816 (18)	W—C^x	2.181 (2)
W—W^ii	2.8816 (18)	W—C^ii	2.181 (2)
W—W^iii	2.8816 (18)	W—C^iv	2.181 (2)
W—W^iv	2.822 (6)	W—C	2.181 (2)
W—W^v	2.822 (6)	C—W	2.181 (2)
W—W^vi	2.8816 (18)	C—W^v	2.181 (2)
W—W^vii	2.8816 (18)	C—W^vii	2.181 (2)
W—W^viii	2.8816 (18)	C—W^xi	2.181 (2)
W—C^ix	2.181 (2)	C—W^viii	2.181 (2)
W—C^i	2.181 (2)	C—W^xii	2.181 (2)
C^ix—W—C^i	80.59 (12)	W—C—W^v	80.59 (12)
C^ix—W—C^x	82.68 (9)	W—C—W^vii	82.68 (9)
C^ix—W—C^ii	135.17 (4)	W—C—W^xi	135.17 (4)
C^ix—W—C^iv	82.68 (9)	W—C—W^viii	82.68 (9)
C^ix—W—C	135.17 (4)	W—C—W^xii	135.17 (4)
C^i—W—C^x	135.17 (4)	W^v—C—W^vii	135.17 (4)
C^i—W—C^ii	82.68 (9)	W^v—C—W^xi	82.68 (9)
C^i—W—C^iv	135.17 (4)	W^v—C—W^viii	135.17 (4)
C^i—W—C	82.68 (9)	W^v—C—W^xii	82.68 (9)
C^x—W—C^ii	80.59 (12)	W^vii—C—W^xi	80.59 (12)
C^x—W—C^iv	82.68 (9)	W^vii—C—W^viii	82.68 (9)
C^x—W—C	135.17 (4)	W^vii—C—W^xii	135.17 (4)
C^ii—W—C^iv	135.17 (4)	W^xi—C—W^viii	135.17 (4)
C^ii—W—C	82.68 (9)	W^xi—C—W^xii	82.68 (9)
C^iv—W—C	80.59 (12)	W^viii—C—W^xii	80.59 (12)

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y, z−1; (v) x, y, z+1; (vi) x, y+1, z; (vii) x+1, y, z; (viii) x+1, y+1, z; (ix) x−1, y−1, z−1; (x) x−1, y, z−1; (xi) x+1, y, z+1; (xii) x+1, y+1, z+1.

(CAPTO3_88TNS_ABS_phase_4)

Crystal data

Ni	a = 3.515 (3) Å
Mr = 58.70	V = 43.42 (11) Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni	0.0	0.0	0.0	0.01884*

Geometric parameters (Å, º)

Ni—Ni^i	2.4853 (14)	Ni—Ni^vii	2.4853 (14)
Ni—Ni^ii	2.4853 (14)	Ni—Ni^viii	2.4853 (14)
Ni—Ni^iii	2.4853 (14)	Ni—Ni^ix	2.485 (2)
Ni—Ni^iv	2.4853 (14)	Ni—Ni^x	2.485 (2)
Ni—Ni^v	2.4853 (14)	Ni—Ni^xi	2.485 (2)
Ni—Ni^vi	2.4853 (14)	Ni—Ni^xii	2.485 (2)
Ni^i—Ni—Ni^ii	90.00 (7)	Ni^iv—Ni—Ni^viii	60.00 (4)
Ni^i—Ni—Ni^iii	90.00 (7)	Ni^iv—Ni—Ni^ix	120.000 (19)
Ni^i—Ni—Ni^iv	180.0	Ni^iv—Ni—Ni^x	60.000 (19)
Ni^i—Ni—Ni^v	60.00 (4)	Ni^iv—Ni—Ni^xi	120.000 (19)
Ni^i—Ni—Ni^vi	120.00 (4)	Ni^iv—Ni—Ni^xii	60.000 (19)
Ni^i—Ni—Ni^vii	60.00 (4)	Ni^v—Ni—Ni^vi	90.00 (7)
Ni^i—Ni—Ni^viii	120.00 (4)	Ni^v—Ni—Ni^vii	90.00 (7)
Ni^i—Ni—Ni^ix	60.000 (19)	Ni^v—Ni—Ni^viii	180.0
Ni^i—Ni—Ni^x	120.000 (19)	Ni^v—Ni—Ni^ix	60.000 (19)
Ni^i—Ni—Ni^xi	60.000 (19)	Ni^v—Ni—Ni^x	60.000 (19)
Ni^i—Ni—Ni^xii	120.000 (19)	Ni^v—Ni—Ni^xi	120.000 (19)
Ni^ii—Ni—Ni^iii	180.0	Ni^v—Ni—Ni^xii	120.000 (19)
Ni^ii—Ni—Ni^iv	90.00 (7)	Ni^vi—Ni—Ni^vii	180.0
Ni^ii—Ni—Ni^v	120.00 (4)	Ni^vi—Ni—Ni^viii	90.00 (7)
Ni^ii—Ni—Ni^vi	60.00 (4)	Ni^vi—Ni—Ni^ix	60.000 (19)
Ni^ii—Ni—Ni^vii	120.00 (4)	Ni^vi—Ni—Ni^x	60.000 (19)
Ni^ii—Ni—Ni^viii	60.00 (4)	Ni^vi—Ni—Ni^xi	120.000 (19)
Ni^ii—Ni—Ni^ix	60.000 (19)	Ni^vi—Ni—Ni^xii	120.000 (19)
Ni^ii—Ni—Ni^x	120.000 (19)	Ni^vii—Ni—Ni^viii	90.00 (7)
Ni^ii—Ni—Ni^xi	60.000 (19)	Ni^vii—Ni—Ni^ix	120.000 (19)
Ni^ii—Ni—Ni^xii	120.000 (19)	Ni^vii—Ni—Ni^x	120.000 (19)
Ni^iii—Ni—Ni^iv	90.00 (7)	Ni^vii—Ni—Ni^xi	60.000 (19)
Ni^iii—Ni—Ni^v	60.00 (4)	Ni^vii—Ni—Ni^xii	60.000 (19)
Ni^iii—Ni—Ni^vi	120.00 (4)	Ni^viii—Ni—Ni^ix	120.000 (19)
Ni^iii—Ni—Ni^vii	60.00 (4)	Ni^viii—Ni—Ni^x	120.000 (19)
Ni^iii—Ni—Ni^viii	120.00 (4)	Ni^viii—Ni—Ni^xi	60.000 (19)
Ni^iii—Ni—Ni^ix	120.000 (19)	Ni^viii—Ni—Ni^xii	60.000 (19)
Ni^iii—Ni—Ni^x	60.000 (19)	Ni^ix—Ni—Ni^x	90.0
Ni^iii—Ni—Ni^xi	120.000 (19)	Ni^ix—Ni—Ni^xi	90.0
Ni^iii—Ni—Ni^xii	60.000 (19)	Ni^ix—Ni—Ni^xii	180.0
Ni^iv—Ni—Ni^v	120.00 (4)	Ni^x—Ni—Ni^xi	180.0
Ni^iv—Ni—Ni^vi	60.00 (4)	Ni^x—Ni—Ni^xii	90.0
Ni^iv—Ni—Ni^vii	120.00 (4)	Ni^xi—Ni—Ni^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.

(CAPTO3_88TNS_ABS_phase_5)

Crystal data

CaO4Pt3	a = 5.6295 (14) Å
Mr = 689.35	V = 178.40 (13) Å^3
Cubic, Pm3n	Z = 2

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
CA1	0.0	0.0	0.0	0.015 (14)*
PT2	0.25	0.5	0.0	0.000 (2)*
O3	0.25	0.25	0.25	0.009 (5)*

Geometric parameters (Å, º)

CA1—PT2^i	3.1470 (8)	CA1—O3^vii	2.4376 (4)
CA1—PT2	3.1470 (8)	CA1—O3^xvii	2.4376 (4)
CA1—PT2^ii	3.1470 (6)	PT2—CA1	3.1470 (8)
CA1—PT2^iii	3.1470 (6)	PT2—CA1^xviii	3.1470 (8)
CA1—PT2^iv	3.1470 (6)	PT2—CA1^xix	3.1470 (6)
CA1—PT2^v	3.1470 (6)	PT2—CA1^xx	3.1470 (6)
CA1—PT2^vi	3.1470 (6)	PT2—PT2^ix	2.8147 (7)
CA1—PT2^vii	3.1470 (6)	PT2—PT2^xxi	2.8147 (7)
CA1—PT2^viii	3.1470 (8)	PT2—O3	1.9903 (3)
CA1—PT2^ix	3.1470 (8)	PT2—O3^xii	1.9903 (3)
CA1—PT2^x	3.1470 (6)	PT2—O3^xxii	1.9903 (3)
CA1—PT2^xi	3.1470 (6)	PT2—O3^xxiii	1.9903 (3)
CA1—O3	2.4376 (4)	O3—CA1	2.4376 (4)
CA1—O3^xii	2.4376 (4)	O3—CA1^xx	2.4376 (4)
CA1—O3^xiii	2.4376 (4)	O3—PT2	1.9903 (3)
CA1—O3^xiv	2.4376 (4)	O3—PT2^iii	1.9903 (3)
CA1—O3^xv	2.4376 (4)	O3—PT2^v	1.9903 (5)
CA1—O3^xvi	2.4376 (4)
PT2^i—CA1—PT2	126.8699	PT2^vii—CA1—PT2^x	66.422 (9)
PT2^i—CA1—PT2^ii	113.578 (7)	PT2^vii—CA1—PT2^xi	113.578 (9)
PT2^i—CA1—PT2^iii	113.578 (7)	PT2^vii—CA1—O3	75.037 (13)
PT2^i—CA1—PT2^iv	113.5782 (17)	PT2^vii—CA1—O3^xii	39.232 (3)
PT2^i—CA1—PT2^v	66.4218 (17)	PT2^vii—CA1—O3^xiii	140.769 (3)
PT2^i—CA1—PT2^vi	113.5782 (17)	PT2^vii—CA1—O3^xiv	75.037 (13)
PT2^i—CA1—PT2^vii	66.4218 (17)	PT2^vii—CA1—O3^xv	104.963 (13)
PT2^i—CA1—PT2^viii	53.1301	PT2^vii—CA1—O3^xvi	140.769 (3)
PT2^i—CA1—PT2^ix	180.0	PT2^vii—CA1—O3^vii	39.232 (3)
PT2^i—CA1—PT2^x	66.422 (7)	PT2^vii—CA1—O3^xvii	104.963 (13)
PT2^i—CA1—PT2^xi	66.422 (7)	PT2^viii—CA1—PT2^ix	126.8699
PT2^i—CA1—O3	104.9632 (17)	PT2^viii—CA1—PT2^x	66.422 (7)
PT2^i—CA1—O3^xii	104.9632 (17)	PT2^viii—CA1—PT2^xi	66.422 (7)
PT2^i—CA1—O3^xiii	140.768 (8)	PT2^viii—CA1—O3	140.768 (8)
PT2^i—CA1—O3^xiv	39.231 (8)	PT2^viii—CA1—O3^xii	140.768 (8)
PT2^i—CA1—O3^xv	140.768 (8)	PT2^viii—CA1—O3^xiii	104.9632 (17)
PT2^i—CA1—O3^xvi	75.0368 (17)	PT2^viii—CA1—O3^xiv	75.0368 (17)
PT2^i—CA1—O3^vii	39.231 (8)	PT2^viii—CA1—O3^xv	104.9632 (17)
PT2^i—CA1—O3^xvii	75.0368 (17)	PT2^viii—CA1—O3^xvi	39.231 (8)
PT2—CA1—PT2^ii	66.422 (7)	PT2^viii—CA1—O3^vii	75.0368 (17)
PT2—CA1—PT2^iii	66.422 (7)	PT2^viii—CA1—O3^xvii	39.231 (8)
PT2—CA1—PT2^iv	113.5782 (17)	PT2^ix—CA1—PT2^x	113.578 (7)
PT2—CA1—PT2^v	66.4218 (17)	PT2^ix—CA1—PT2^xi	113.578 (7)
PT2—CA1—PT2^vi	113.5782 (17)	PT2^ix—CA1—O3	75.0368 (17)
PT2—CA1—PT2^vii	66.4218 (17)	PT2^ix—CA1—O3^xii	75.0368 (17)
PT2—CA1—PT2^viii	180.0	PT2^ix—CA1—O3^xiii	39.231 (8)
PT2—CA1—PT2^ix	53.1301	PT2^ix—CA1—O3^xiv	140.768 (8)
PT2—CA1—PT2^x	113.578 (7)	PT2^ix—CA1—O3^xv	39.231 (8)
PT2—CA1—PT2^xi	113.578 (7)	PT2^ix—CA1—O3^xvi	104.9632 (17)
PT2—CA1—O3	39.231 (8)	PT2^ix—CA1—O3^vii	140.768 (8)
PT2—CA1—O3^xii	39.231 (8)	PT2^ix—CA1—O3^xvii	104.9632 (17)
PT2—CA1—O3^xiii	75.0368 (17)	PT2^x—CA1—PT2^xi	126.870 (16)
PT2—CA1—O3^xiv	104.9632 (17)	PT2^x—CA1—O3	140.768 (5)
PT2—CA1—O3^xv	75.0368 (17)	PT2^x—CA1—O3^xii	75.037 (15)
PT2—CA1—O3^xvi	140.768 (8)	PT2^x—CA1—O3^xiii	140.768 (5)
PT2—CA1—O3^vii	104.9632 (17)	PT2^x—CA1—O3^xiv	104.963 (15)
PT2—CA1—O3^xvii	140.768 (8)	PT2^x—CA1—O3^xv	75.037 (15)
PT2^ii—CA1—PT2^iii	126.870 (16)	PT2^x—CA1—O3^xvi	104.963 (15)
PT2^ii—CA1—PT2^iv	113.578 (9)	PT2^x—CA1—O3^vii	39.231 (5)
PT2^ii—CA1—PT2^v	113.578 (9)	PT2^x—CA1—O3^xvii	39.231 (5)
PT2^ii—CA1—PT2^vi	66.422 (9)	PT2^xi—CA1—O3	75.037 (15)
PT2^ii—CA1—PT2^vii	66.422 (9)	PT2^xi—CA1—O3^xii	140.768 (5)
PT2^ii—CA1—PT2^viii	113.578 (7)	PT2^xi—CA1—O3^xiii	75.037 (15)
PT2^ii—CA1—PT2^ix	66.422 (7)	PT2^xi—CA1—O3^xiv	39.231 (5)
PT2^ii—CA1—PT2^x	53.130 (16)	PT2^xi—CA1—O3^xv	140.768 (5)
PT2^ii—CA1—PT2^xi	180.0	PT2^xi—CA1—O3^xvi	39.231 (5)
PT2^ii—CA1—O3	104.963 (15)	PT2^xi—CA1—O3^vii	104.963 (15)
PT2^ii—CA1—O3^xii	39.231 (5)	PT2^xi—CA1—O3^xvii	104.963 (15)
PT2^ii—CA1—O3^xiii	104.963 (15)	O3—CA1—O3^xii	70.529 (19)
PT2^ii—CA1—O3^xiv	140.768 (5)	O3—CA1—O3^xiii	70.529 (9)
PT2^ii—CA1—O3^xv	39.231 (5)	O3—CA1—O3^xiv	70.529 (9)
PT2^ii—CA1—O3^xvi	140.768 (5)	O3—CA1—O3^xv	109.471 (9)
PT2^ii—CA1—O3^vii	75.037 (15)	O3—CA1—O3^xvi	109.471 (19)
PT2^ii—CA1—O3^xvii	75.037 (15)	O3—CA1—O3^vii	109.471 (9)
PT2^iii—CA1—PT2^iv	66.422 (9)	O3—CA1—O3^xvii	180.0
PT2^iii—CA1—PT2^v	66.422 (9)	O3^xii—CA1—O3^xiii	109.471 (9)
PT2^iii—CA1—PT2^vi	113.578 (9)	O3^xii—CA1—O3^xiv	109.471 (9)
PT2^iii—CA1—PT2^vii	113.578 (9)	O3^xii—CA1—O3^xv	70.529 (9)
PT2^iii—CA1—PT2^viii	113.578 (7)	O3^xii—CA1—O3^xvi	180.0
PT2^iii—CA1—PT2^ix	66.422 (7)	O3^xii—CA1—O3^vii	70.529 (9)
PT2^iii—CA1—PT2^x	180.0	O3^xii—CA1—O3^xvii	109.471 (19)
PT2^iii—CA1—PT2^xi	53.130 (16)	O3^xiii—CA1—O3^xiv	109.471 (19)
PT2^iii—CA1—O3	39.231 (5)	O3^xiii—CA1—O3^xv	70.529 (19)
PT2^iii—CA1—O3^xii	104.963 (15)	O3^xiii—CA1—O3^xvi	70.529 (9)
PT2^iii—CA1—O3^xiii	39.231 (5)	O3^xiii—CA1—O3^vii	180.0
PT2^iii—CA1—O3^xiv	75.037 (15)	O3^xiii—CA1—O3^xvii	109.471 (9)
PT2^iii—CA1—O3^xv	104.963 (15)	O3^xiv—CA1—O3^xv	180.0
PT2^iii—CA1—O3^xvi	75.037 (15)	O3^xiv—CA1—O3^xvi	70.529 (9)
PT2^iii—CA1—O3^vii	140.768 (5)	O3^xiv—CA1—O3^vii	70.529 (19)
PT2^iii—CA1—O3^xvii	140.768 (5)	O3^xiv—CA1—O3^xvii	109.471 (9)
PT2^iv—CA1—PT2^v	126.870 (16)	O3^xv—CA1—O3^xvi	109.471 (9)
PT2^iv—CA1—PT2^vi	53.130 (16)	O3^xv—CA1—O3^vii	109.471 (19)
PT2^iv—CA1—PT2^vii	180.0	O3^xv—CA1—O3^xvii	70.529 (9)
PT2^iv—CA1—PT2^viii	66.4218 (17)	O3^xvi—CA1—O3^vii	109.471 (9)
PT2^iv—CA1—PT2^ix	66.4218 (17)	O3^xvi—CA1—O3^xvii	70.529 (19)
PT2^iv—CA1—PT2^x	113.578 (9)	O3^vii—CA1—O3^xvii	70.529 (9)
PT2^iv—CA1—PT2^xi	66.422 (9)	CA1—PT2—CA1^xviii	126.8699
PT2^iv—CA1—O3	104.963 (13)	CA1—PT2—CA1^xix	101.537 (3)
PT2^iv—CA1—O3^xii	140.769 (3)	CA1—PT2—CA1^xx	101.537 (3)
PT2^iv—CA1—O3^xiii	39.232 (3)	CA1—PT2—O3	50.769 (8)
PT2^iv—CA1—O3^xiv	104.963 (13)	CA1—PT2—O3^xii	50.769 (8)
PT2^iv—CA1—O3^xv	75.037 (13)	CA1—PT2—O3^xxii	129.232 (8)
PT2^iv—CA1—O3^xvi	39.232 (3)	CA1—PT2—O3^xxiii	129.232 (8)
PT2^iv—CA1—O3^vii	140.769 (3)	CA1^xviii—PT2—CA1^xix	101.537 (3)
PT2^iv—CA1—O3^xvii	75.037 (13)	CA1^xviii—PT2—CA1^xx	101.537 (3)
PT2^v—CA1—PT2^vi	180.0	CA1^xviii—PT2—O3	129.232 (8)
PT2^v—CA1—PT2^vii	53.130 (16)	CA1^xviii—PT2—O3^xii	129.232 (8)
PT2^v—CA1—PT2^viii	113.5782 (17)	CA1^xviii—PT2—O3^xxii	50.769 (8)
PT2^v—CA1—PT2^ix	113.5782 (17)	CA1^xviii—PT2—O3^xxiii	50.769 (8)
PT2^v—CA1—PT2^x	113.578 (9)	CA1^xix—PT2—CA1^xx	126.870 (16)
PT2^v—CA1—PT2^xi	66.422 (9)	CA1^xix—PT2—O3	129.232 (11)
PT2^v—CA1—O3	39.232 (3)	CA1^xix—PT2—O3^xii	50.769 (11)
PT2^v—CA1—O3^xii	75.037 (13)	CA1^xix—PT2—O3^xxii	129.232 (11)
PT2^v—CA1—O3^xiii	104.963 (13)	CA1^xix—PT2—O3^xxiii	50.769 (11)
PT2^v—CA1—O3^xiv	39.232 (3)	CA1^xx—PT2—O3	50.769 (11)
PT2^v—CA1—O3^xv	140.769 (3)	CA1^xx—PT2—O3^xii	129.232 (11)
PT2^v—CA1—O3^xvi	104.963 (13)	CA1^xx—PT2—O3^xxii	50.769 (11)
PT2^v—CA1—O3^vii	75.037 (13)	CA1^xx—PT2—O3^xxiii	129.232 (11)
PT2^v—CA1—O3^xvii	140.769 (3)	O3—PT2—O3^xii	90.00 (2)
PT2^vi—CA1—PT2^vii	126.870 (16)	O3—PT2—O3^xxii	90.00 (2)
PT2^vi—CA1—PT2^viii	66.4218 (17)	O3—PT2—O3^xxiii	180.0
PT2^vi—CA1—PT2^ix	66.4218 (17)	O3^xii—PT2—O3^xxii	180.0
PT2^vi—CA1—PT2^x	66.422 (9)	O3^xii—PT2—O3^xxiii	90.00 (2)
PT2^vi—CA1—PT2^xi	113.578 (9)	O3^xxii—PT2—O3^xxiii	90.00 (2)
PT2^vi—CA1—O3	140.769 (3)	CA1—O3—CA1^xx	180.0
PT2^vi—CA1—O3^xii	104.963 (13)	CA1—O3—PT2	90.000 (16)
PT2^vi—CA1—O3^xiii	75.037 (13)	CA1—O3—PT2^iii	90.000 (16)
PT2^vi—CA1—O3^xiv	140.769 (3)	CA1—O3—PT2^v	90.0
PT2^vi—CA1—O3^xv	39.232 (3)	CA1^xx—O3—PT2	90.000 (16)
PT2^vi—CA1—O3^xvi	75.037 (13)	CA1^xx—O3—PT2^iii	90.000 (16)
PT2^vi—CA1—O3^vii	104.963 (13)	CA1^xx—O3—PT2^v	90.0
PT2^vi—CA1—O3^xvii	39.232 (3)	PT2—O3—PT2^iii	120.000 (11)
PT2^vii—CA1—PT2^viii	113.5782 (17)	PT2—O3—PT2^v	120.000 (6)
PT2^vii—CA1—PT2^ix	113.5782 (17)	PT2^iii—O3—PT2^v	120.000 (6)

Symmetry codes: (i) x, y−1, z; (ii) z, x, y−1; (iii) z, x, y; (iv) y−1, z, x; (v) y, z, x; (vi) y−1, −z, −x; (vii) y, −z, −x; (viii) −x, y−1, −z; (ix) −x, y, −z; (x) −z, −x, y−1; (xi) −z, −x, y; (xii) x, y, −z; (xiii) −z, x, y; (xiv) y, −z, x; (xv) −z, x, −y; (xvi) −y, −z, x; (xvii) y−1/2, x−1/2, z−1/2; (xviii) x, y+1, z; (xix) y+1/2, x+1/2, z−1/2; (xx) y+1/2, x+1/2, z+1/2; (xxi) −x+1, y, −z; (xxii) y, −z+1, x; (xxiii) y, −z+1, −x.

(CAPTO3_88TNS_ABS_phase_6)

Crystal data

Pt	a = 3.9231 Å
Mr = 195.09	V = 60.38 Å^3
Cubic, Fm3m	Z = 4

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Pt1	0.0	0.0	0.0	0.0*

Geometric parameters (Å, º)

Pt1—Pt1^i	2.7741	Pt1—Pt1^vii	2.7741
Pt1—Pt1^ii	2.7741	Pt1—Pt1^viii	2.7741
Pt1—Pt1^iii	2.7741	Pt1—Pt1^ix	2.7741
Pt1—Pt1^iv	2.7741	Pt1—Pt1^x	2.7741
Pt1—Pt1^v	2.7741	Pt1—Pt1^xi	2.7741
Pt1—Pt1^vi	2.7741	Pt1—Pt1^xii	2.7741
Pt1^i—Pt1—Pt1^ii	90.0	Pt1^iv—Pt1—Pt1^viii	60.0
Pt1^i—Pt1—Pt1^iii	90.0	Pt1^iv—Pt1—Pt1^ix	120.0
Pt1^i—Pt1—Pt1^iv	180.0	Pt1^iv—Pt1—Pt1^x	60.0
Pt1^i—Pt1—Pt1^v	60.0	Pt1^iv—Pt1—Pt1^xi	120.0
Pt1^i—Pt1—Pt1^vi	120.0	Pt1^iv—Pt1—Pt1^xii	60.0
Pt1^i—Pt1—Pt1^vii	60.0	Pt1^v—Pt1—Pt1^vi	90.0
Pt1^i—Pt1—Pt1^viii	120.0	Pt1^v—Pt1—Pt1^vii	90.0
Pt1^i—Pt1—Pt1^ix	60.0	Pt1^v—Pt1—Pt1^viii	180.0
Pt1^i—Pt1—Pt1^x	120.0	Pt1^v—Pt1—Pt1^ix	60.0
Pt1^i—Pt1—Pt1^xi	60.0	Pt1^v—Pt1—Pt1^x	60.0
Pt1^i—Pt1—Pt1^xii	120.0	Pt1^v—Pt1—Pt1^xi	120.0
Pt1^ii—Pt1—Pt1^iii	180.0	Pt1^v—Pt1—Pt1^xii	120.0
Pt1^ii—Pt1—Pt1^iv	90.0	Pt1^vi—Pt1—Pt1^vii	180.0
Pt1^ii—Pt1—Pt1^v	120.0	Pt1^vi—Pt1—Pt1^viii	90.0
Pt1^ii—Pt1—Pt1^vi	60.0	Pt1^vi—Pt1—Pt1^ix	60.0
Pt1^ii—Pt1—Pt1^vii	120.0	Pt1^vi—Pt1—Pt1^x	60.0
Pt1^ii—Pt1—Pt1^viii	60.0	Pt1^vi—Pt1—Pt1^xi	120.0
Pt1^ii—Pt1—Pt1^ix	60.0	Pt1^vi—Pt1—Pt1^xii	120.0
Pt1^ii—Pt1—Pt1^x	120.0	Pt1^vii—Pt1—Pt1^viii	90.0
Pt1^ii—Pt1—Pt1^xi	60.0	Pt1^vii—Pt1—Pt1^ix	120.0
Pt1^ii—Pt1—Pt1^xii	120.0	Pt1^vii—Pt1—Pt1^x	120.0
Pt1^iii—Pt1—Pt1^iv	90.0	Pt1^vii—Pt1—Pt1^xi	60.0
Pt1^iii—Pt1—Pt1^v	60.0	Pt1^vii—Pt1—Pt1^xii	60.0
Pt1^iii—Pt1—Pt1^vi	120.0	Pt1^viii—Pt1—Pt1^ix	120.0
Pt1^iii—Pt1—Pt1^vii	60.0	Pt1^viii—Pt1—Pt1^x	120.0
Pt1^iii—Pt1—Pt1^viii	120.0	Pt1^viii—Pt1—Pt1^xi	60.0
Pt1^iii—Pt1—Pt1^ix	120.0	Pt1^viii—Pt1—Pt1^xii	60.0
Pt1^iii—Pt1—Pt1^x	60.0	Pt1^ix—Pt1—Pt1^x	90.0
Pt1^iii—Pt1—Pt1^xi	120.0	Pt1^ix—Pt1—Pt1^xi	90.0
Pt1^iii—Pt1—Pt1^xii	60.0	Pt1^ix—Pt1—Pt1^xii	180.0
Pt1^iv—Pt1—Pt1^v	120.0	Pt1^x—Pt1—Pt1^xi	180.0
Pt1^iv—Pt1—Pt1^vi	60.0	Pt1^x—Pt1—Pt1^xii	90.0
Pt1^iv—Pt1—Pt1^vii	120.0	Pt1^xi—Pt1—Pt1^xii	90.0

Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z.