Polymorphism and piezochromicity in the three-dimensional network-based phosphate RbCuPO₄

Rubidium copper phosphate, RbCuPO₄, forms two room-temperature polymorphs that have been investigated with neutron powder diffraction. Polymorph (II) can be converted quantitatively into (I) by grinding the material or by pelletization, and the phase transition is accompanied by a significant colour change from very pale green to sky blue. Polymorph (II) can be obtained essentially free of (I) by quenching from 723 K. Each polymorph shows two unique Cu atoms: in (I) both sites are four-coordinate in a 2:1 ratio, whereas in (II) the atoms are four- and five-coordinate in a 1:1 ratio. In each case these sites are linked by phosphate tetrahedra to form three-dimensional frameworks based on the 4²6³8-a four-connected net. The Rb atoms are hosted in the six- and eight-ring channels that are similar to those observed in zeolite ABW. The (II) → (I) phase transition is also accompanied by a volume reduction of 2.1% even though the average coordination of the Cu atoms also falls. The structures of the polymorphs are critically examined and compared with those of KNiPO₄ and KCuPO₄ in terms of hexagonal close packing containing ordered phosphate arrays. As a result of buckling of the six-ring layers, one-dimensional chains of dimerized copper polyhedra are identified in (II), chains that become trimers with mirror symmetry in (I).

Computing details

Program(s) used to refine structure: GSAS for RbCuPO4_PolyI_overall, RbCuPO4_PolyII_overall.

(RbCuPO4_PolyI_publ)

Crystal data

a = Å	α = °
b = Å	β = °
c = Å	γ = °

(RbCuPO4_PolyI_overall)

Crystal data

a = Å	α = °
b = Å	β = °
c = Å	γ = °

Refinement

Least-squares matrix: full	16 restraints
163 parameters	(Δ/σ)max = 0.07

(RbCuPO4_PolyI_phase_1)

Crystal data

CuO4PRb	c = 8.5666 (2) Å
Mr = 243.98	V = 1233.27 (9) Å^3
Orthorhombic, Pnma	Z = 12
a = 8.9318 (2) Å	T = 300 K
b = 16.1181 (4) Å	sky blue

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

	x	y	z	Uiso*/Ueq
RB1	0.4945 (3)	0.75	0.1801 (4)	0.01948
RB2	0.5356 (2)	0.41565 (13)	0.1763 (2)	0.01887
CU3	0.3576 (3)	0.25	0.4087 (3)	0.00889
CU4	0.31048 (18)	0.59009 (12)	0.4140 (2)	0.01387
P5	0.2105 (4)	0.25	0.0885 (5)	0.0089 (9)*
P6	0.1642 (3)	0.58150 (17)	0.0865 (3)	0.0095 (6)*
O7	0.2504 (3)	0.63221 (14)	0.2081 (3)	0.01695
O8	0.2007 (2)	0.82779 (13)	0.5365 (3)	0.01317
O9	0.3103 (4)	0.75	0.7683 (4)	0.01643
O10	0.5067 (3)	0.56357 (16)	0.3487 (3)	0.02616
O11	0.4402 (3)	0.75	0.5071 (4)	0.01678
O12	0.2549 (3)	0.50219 (14)	0.5589 (3)	0.01822
O13	0.3423 (2)	0.13165 (13)	0.4339 (3)	0.01744

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
RB1	0.0150 (17)	0.0142 (15)	0.029 (2)	0.0	0.0094 (15)	0.0
RB2	0.0158 (12)	0.0138 (10)	0.0270 (15)	−0.0021 (10)	0.0010 (9)	0.0067 (11)
CU3	0.0118 (14)	0.0050 (13)	0.0099 (16)	0.0	−0.0030 (11)	0.0
CU4	0.0070 (9)	0.0112 (9)	0.0234 (12)	0.0022 (7)	0.0029 (10)	−0.0029 (9)
O7	0.0187 (14)	0.0149 (11)	0.0172 (16)	0.0016 (12)	−0.0081 (11)	−0.0043 (12)
O8	0.0111 (12)	0.0042 (10)	0.0242 (16)	0.0025 (11)	0.0010 (11)	−0.0010 (11)
O9	0.0138 (19)	0.021 (2)	0.015 (2)	0.0	0.0016 (15)	0.0
O10	0.0173 (16)	0.0260 (16)	0.0352 (18)	−0.0010 (15)	−0.0047 (14)	−0.0145 (10)
O11	0.0075 (18)	0.030 (2)	0.013 (2)	0.0	0.0006 (15)	0.0
O12	0.0145 (13)	0.00378	0.0364 (17)	0.0050 (10)	0.0017 (13)	−0.0002 (12)
O13	0.0219 (13)	0.0067 (10)	0.0237 (16)	−0.0052 (13)	0.0026 (13)	−0.0011 (11)

Geometric parameters (Å, º)

RB1—RB1^i	4.6236 (16)	P5—O9^viii	1.551 (5)
RB1—RB1^ii	4.6236 (16)	P5—O11^viii	1.516 (5)
RB1—RB2^iii	4.065 (3)	P6—O7	1.532 (3)
RB1—RB2^iv	4.065 (3)	P6—O10^vii	1.540 (4)
RB1—O7	2.900 (3)	P6—O12^xi	1.548 (4)
RB1—O7^v	2.900 (3)	P6—O13^xiv	1.538 (3)
RB1—O7^ii	3.122 (3)	O7—RB1	2.900 (3)
RB1—O7^vi	3.122 (3)	O7—RB1^i	3.122 (3)
RB1—O8^ii	2.900 (3)	O7—CU4	1.965 (3)
RB1—O8^vi	2.900 (3)	O7—P6	1.532 (3)
RB1—O10	3.336 (3)	O8—RB1^i	2.900 (3)
RB1—O10^v	3.336 (3)	O8—RB2^xv	2.810 (3)
RB1—O11	2.843 (5)	O8—RB2^xvi	3.689 (3)
RB2—RB1^iii	4.065 (3)	O8—CU4^v	1.953 (3)
RB2—RB2^iii	4.113 (4)	O8—P5^xv	1.549 (3)
RB2—RB2^vii	4.6411 (10)	O9—RB2^x	3.041 (3)
RB2—RB2^vi	4.6411 (10)	O9—RB2^xvi	3.041 (3)
RB2—O8^viii	2.810 (3)	O9—CU3^xv	1.922 (4)
RB2—O8^ix	3.689 (3)	O9—P5^xv	1.551 (5)
RB2—O9^x	3.041 (3)	O10—RB1	3.336 (3)
RB2—O10	2.816 (3)	O10—RB2	2.816 (3)
RB2—O11^x	3.812 (3)	O10—CU4	1.889 (3)
RB2—O12^xi	3.082 (3)	O10—P6^vi	1.540 (4)
RB2—O12^x	3.226 (3)	O11—RB1	2.843 (5)
RB2—O12^vi	3.137 (3)	O11—RB2^x	3.812 (3)
RB2—O13^xii	2.904 (3)	O11—RB2^xvi	3.812 (3)
RB2—O13^xiii	2.996 (3)	O11—CU3^x	1.945 (4)
CU3—O9^viii	1.922 (4)	O11—P5^xv	1.516 (5)
CU3—O11^x	1.945 (4)	O12—RB2^xvii	3.082 (3)
CU3—O13	1.925 (2)	O12—RB2^x	3.226 (3)
CU3—O13^xii	1.925 (2)	O12—RB2^vii	3.137 (3)
CU4—O7	1.965 (3)	O12—CU4	1.948 (3)
CU4—O8^v	1.953 (3)	O12—P6^xvii	1.548 (4)
CU4—O10	1.889 (3)	O13—RB2^xii	2.904 (3)
CU4—O12	1.948 (3)	O13—RB2^xviii	2.996 (3)
P5—O8^viii	1.549 (3)	O13—CU3	1.925 (2)
P5—O8^xi	1.549 (3)	O13—P6^xix	1.538 (3)
RB1^i—RB1—RB1^ii	149.99 (15)	CU3—RB2—CU4^x	68.72 (5)
RB1^xx—RB1—RB2^iii	97.51 (8)	CU3—RB2—CU4^xxiv	156.99 (8)
RB1^xx—RB1—RB2^iv	97.51 (8)	CU3—RB2—P5^xxv	50.56 (7)
RB1^xxi—RB1—CU3^x	95.56 (10)	CU3—RB2—P6^iii	133.34 (8)
RB1^xxii—RB1—CU4	54.82 (6)	CU3—RB2—P6^xxiv	112.05 (8)
RB1^xxii—RB1—CU4^v	54.82 (6)	CU3—RB2—O8^viii	62.72 (7)
RB1^xxii—RB1—P5^iii	153.87 (15)	CU3—RB2—O9^x	58.38 (7)
RB1^xxii—RB1—P6^xxiii	104.84 (8)	CU3—RB2—O10	106.86 (9)
RB1^xxii—RB1—P6^xxiv	104.84 (8)	CU3—RB2—O12^xi	97.14 (8)
RB1^xxii—RB1—O7	41.65 (5)	CU3—RB2—O12^x	99.64 (8)
RB1^xxii—RB1—O7^v	41.65 (5)	CU3—RB2—O12^xxiv	159.58 (8)
RB1^xxii—RB1—O7^xxiii	128.89 (9)	CU3—RB2—O13^xii	31.12 (6)
RB1^xxii—RB1—O7^xxiv	128.89 (9)	CU3—RB2—O13^xxv	112.32 (8)
RB1^xxii—RB1—O8^xxiii	141.20 (12)	CU4^xi—RB2—CU4^x	147.29 (7)
RB1^xxii—RB1—O8^xxiv	141.20 (12)	CU4^xi—RB2—CU4^xxiv	114.80 (5)
RB1^xxii—RB1—O10	85.39 (7)	CU4^xi—RB2—P5^xxv	130.21 (9)
RB1^xxii—RB1—O10^v	85.39 (7)	CU4^xi—RB2—P6^iii	103.98 (7)
RB1^xxii—RB1—O11	65.18 (10)	CU4^xi—RB2—P6^xxiv	128.07 (8)
RB1^xxv—RB1—RB2^iii	104.97 (7)	CU4^xi—RB2—O8^viii	29.52 (6)
RB1^xxv—RB1—RB2^iv	104.97 (7)	CU4^xi—RB2—O9^x	115.89 (9)
RB1^xxvi—RB1—CU3^x	54.43 (9)	CU4^xi—RB2—O10	104.75 (8)
RB1^xxiii—RB1—CU4	107.00 (10)	CU4^xi—RB2—O12^xi	30.43 (5)
RB1^xxiii—RB1—CU4^v	107.00 (10)	CU4^xi—RB2—O12^x	153.20 (9)
RB1^xxiii—RB1—P5^iii	56.14 (8)	CU4^xi—RB2—O12^xxiv	97.95 (7)
RB1^xxiii—RB1—P6^xxiii	57.58 (8)	CU4^xi—RB2—O13^xii	87.69 (7)
RB1^xxiii—RB1—P6^xxiv	57.58 (8)	CU4^xi—RB2—O13^xxv	123.23 (8)
RB1^xxiii—RB1—O7	134.79 (8)	CU4^x—RB2—CU4^xxiv	88.40 (6)
RB1^xxiii—RB1—O7^v	134.79 (8)	CU4^x—RB2—P5^xxv	47.15 (6)
RB1^xxiii—RB1—O7^xxiii	38.12 (6)	CU4^x—RB2—P6^iii	108.64 (8)
RB1^xxiii—RB1—O7^xxiv	38.12 (6)	CU4^x—RB2—P6^xxiv	50.76 (7)
RB1^xxiii—RB1—O8^xxiii	63.38 (6)	CU4^x—RB2—O8^viii	131.16 (9)
RB1^xxiii—RB1—O8^xxiv	63.38 (6)	CU4^x—RB2—O9^x	70.61 (8)
RB1^xxiii—RB1—O10	81.74 (9)	CU4^x—RB2—O10	64.28 (8)
RB1^xxiii—RB1—O10^v	81.74 (9)	CU4^x—RB2—O12^xi	128.41 (8)
RB1^xxiii—RB1—O11	84.81 (12)	CU4^x—RB2—O12^x	31.10 (5)
RB2^iii—RB1—RB2^iv	82.12 (7)	CU4^x—RB2—O12^xxiv	112.39 (8)
RB2^iii—RB1—CU3^x	136.59 (5)	CU4^x—RB2—O13^xii	60.19 (6)
RB2^iii—RB1—CU4	85.34 (5)	CU4^x—RB2—O13^xxv	87.35 (7)
RB2^iii—RB1—CU4^v	147.70 (10)	CU4^xxiv—RB2—P5^xxv	111.81 (9)
RB2^iii—RB1—P5^iii	63.61 (7)	CU4^xxiv—RB2—P6^iii	50.71 (6)
RB2^iii—RB1—P6^xxiii	156.30 (9)	CU4^xxiv—RB2—P6^xxiv	49.61 (5)
RB2^iii—RB1—P6^xxiv	87.18 (6)	CU4^xxiv—RB2—O8^viii	140.28 (9)
RB2^iii—RB1—O7	65.32 (7)	CU4^xxiv—RB2—O9^x	112.81 (9)
RB2^iii—RB1—O7^v	116.25 (10)	CU4^xxiv—RB2—O10	62.67 (7)
RB2^iii—RB1—O7^xxiii	132.70 (9)	CU4^xxiv—RB2—O12^xi	99.16 (7)
RB2^iii—RB1—O7^xxiv	83.07 (6)	CU4^xxiv—RB2—O12^x	57.73 (6)
RB2^iii—RB1—O8^xxiii	43.73 (7)	CU4^xxiv—RB2—O12^xxiv	30.64 (5)
RB2^iii—RB1—O8^xxiv	81.10 (9)	CU4^xxiv—RB2—O13^xii	136.94 (8)
RB2^iii—RB1—O10	74.66 (5)	CU4^xxiv—RB2—O13^xxv	62.28 (6)
RB2^iii—RB1—O10^v	156.78 (9)	P5^xxv—RB2—P6^iii	92.08 (9)
RB2^iii—RB1—O11	136.79 (5)	P5^xxv—RB2—P6^xxiv	95.46 (8)
RB2^xxvii—RB1—CU3^x	136.59 (5)	P5^xxv—RB2—O8^viii	100.72 (9)
RB2^xxviii—RB1—CU4	147.70 (10)	P5^xxv—RB2—O9^x	24.25 (8)
RB2^xxviii—RB1—CU4^v	85.34 (5)	P5^xxv—RB2—O10	111.40 (10)
RB2^xxviii—RB1—P5^iii	63.61 (7)	P5^xxv—RB2—O12^xi	147.70 (10)
RB2^xxviii—RB1—P6^xxiii	87.18 (6)	P5^xxv—RB2—O12^x	70.58 (8)
RB2^xxviii—RB1—P6^xxiv	156.30 (9)	P5^xxv—RB2—O12^xxiv	114.06 (10)
RB2^xxviii—RB1—O7	116.25 (10)	P5^xxv—RB2—O13^xii	69.33 (9)
RB2^xxviii—RB1—O7^v	65.32 (7)	P5^xxv—RB2—O13^xxv	66.48 (9)
RB2^xxviii—RB1—O7^xxiii	83.07 (6)	P6^iii—RB2—P6^xxiv	96.34 (6)
RB2^xxviii—RB1—O7^xxiv	132.70 (9)	P6^iii—RB2—O8^viii	107.94 (9)
RB2^xxviii—RB1—O8^xxiii	81.10 (9)	P6^iii—RB2—O9^x	76.42 (10)
RB2^xxviii—RB1—O8^xxiv	43.73 (7)	P6^iii—RB2—O10	113.34 (9)
RB2^xxviii—RB1—O10	156.78 (9)	P6^iii—RB2—O12^xi	115.42 (8)
RB2^xxviii—RB1—O10^v	74.66 (5)	P6^iii—RB2—O12^x	90.15 (9)
RB2^xxviii—RB1—O11	136.79 (5)	P6^iii—RB2—O12^xxiv	26.25 (6)
CU3^x—RB1—CU4	69.19 (6)	P6^iii—RB2—O13^xii	161.33 (10)
CU3^x—RB1—CU4^v	69.19 (6)	P6^iii—RB2—O13^xxv	25.92 (6)
CU3^x—RB1—P5^iii	110.57 (11)	P6^xxiv—RB2—O8^viii	150.09 (9)
CU3^x—RB1—P6^xxiii	49.44 (6)	P6^xxiv—RB2—O9^x	115.17 (9)
CU3^x—RB1—P6^xxiv	49.44 (6)	P6^xxiv—RB2—O10	24.74 (6)
CU3^x—RB1—O7	100.76 (9)	P6^xxiv—RB2—O12^xi	97.80 (8)
CU3^x—RB1—O7^v	100.76 (9)	P6^xxiv—RB2—O12^x	25.86 (6)
CU3^x—RB1—O7^xxiii	57.01 (8)	P6^xxiv—RB2—O12^xxiv	80.25 (8)
CU3^x—RB1—O7^xxiv	57.01 (8)	P6^xxiv—RB2—O13^xii	87.42 (8)
CU3^x—RB1—O8^xxiii	112.08 (11)	P6^xxiv—RB2—O13^xxv	94.36 (8)
CU3^x—RB1—O8^xxiv	112.08 (11)	O8^viii—RB2—O9^x	87.95 (9)
CU3^x—RB1—O10	65.37 (7)	O8^viii—RB2—O10	125.54 (10)
CU3^x—RB1—O10^v	65.37 (7)	O8^viii—RB2—O12^xi	56.29 (7)
CU3^x—RB1—O11	30.38 (7)	O8^viii—RB2—O12^x	160.48 (10)
CU4—RB1—CU4^v	89.70 (9)	O8^viii—RB2—O12^xxiv	114.81 (10)
CU4—RB1—P5^iii	134.36 (5)	O8^viii—RB2—O13^xii	75.23 (8)
CU4—RB1—P6^xxiii	113.96 (10)	O8^viii—RB2—O13^xxv	115.11 (10)
CU4—RB1—P6^xxiv	50.95 (5)	O9^x—RB2—O10	134.65 (10)
CU4—RB1—O7	32.35 (5)	O9^x—RB2—O12^xi	144.04 (9)
CU4—RB1—O7^v	94.50 (9)	O9^x—RB2—O12^x	89.31 (9)
CU4—RB1—O7^xxiii	126.15 (12)	O9^x—RB2—O12^xxiv	102.00 (9)
CU4—RB1—O7^xxiv	74.47 (6)	O9^x—RB2—O13^xii	85.41 (9)
CU4—RB1—O8^xxiii	109.36 (6)	O9^x—RB2—O13^xxv	53.98 (9)
CU4—RB1—O8^xxiv	160.27 (8)	O10—RB2—O12^xi	74.35 (9)
CU4—RB1—O10	30.92 (6)	O10—RB2—O12^x	48.45 (7)
CU4—RB1—O10^v	114.38 (10)	O10—RB2—O12^xxiv	91.00 (9)
CU4—RB1—O11	51.92 (6)	O10—RB2—O13^xii	76.65 (9)
CU4^v—RB1—P5^iii	134.36 (5)	O10—RB2—O13^xxv	117.67 (9)
CU4^v—RB1—P6^xxiii	50.95 (5)	O12^xi—RB2—O12^x	122.79 (10)
CU4^v—RB1—P6^xxiv	113.96 (10)	O12^xi—RB2—O12^xxiv	97.19 (8)
CU4^v—RB1—O7	94.50 (9)	O12^xi—RB2—O13^xii	81.97 (8)
CU4^v—RB1—O7^v	32.35 (5)	O12^xi—RB2—O13^xxv	140.92 (9)
CU4^v—RB1—O7^xxiii	74.47 (6)	O12^x—RB2—O12^xxiv	84.65 (5)
CU4^v—RB1—O7^xxiv	126.15 (12)	O12^x—RB2—O13^xii	85.30 (8)
CU4^v—RB1—O8^xxiii	160.27 (8)	O12^x—RB2—O13^xxv	78.21 (8)
CU4^v—RB1—O8^xxiv	109.36 (6)	O12^xxiv—RB2—O13^xii	167.42 (10)
CU4^v—RB1—O10	114.38 (10)	O12^xxiv—RB2—O13^xxv	48.69 (7)
CU4^v—RB1—O10^v	30.92 (6)	O13^xii—RB2—O13^xxv	135.75 (10)
CU4^v—RB1—O11	51.92 (6)	RB1^x—CU3—RB2	110.72 (6)
P5^iii—RB1—P6^xxiii	92.68 (9)	RB1^x—CU3—RB2^xii	110.72 (6)
P5^iii—RB1—P6^xxiv	92.68 (9)	RB1^x—CU3—O9^viii	149.32 (16)
P5^iii—RB1—O7	128.34 (10)	RB1^x—CU3—O11^x	47.67 (13)
P5^iii—RB1—O7^v	128.34 (10)	RB1^x—CU3—O13	85.40 (11)
P5^iii—RB1—O7^xxiii	69.53 (9)	RB1^x—CU3—O13^xii	85.40 (11)
P5^iii—RB1—O7^xxiv	69.53 (9)	RB2—CU3—RB2^xii	92.67 (9)
P5^iii—RB1—O8^xxiii	25.91 (5)	RB2—CU3—O9^viii	89.90 (9)
P5^iii—RB1—O8^xxiv	25.91 (5)	RB2—CU3—O11^x	78.46 (10)
P5^iii—RB1—O10	105.07 (7)	RB2—CU3—O13	143.91 (14)
P5^iii—RB1—O10^v	105.07 (7)	RB2—CU3—O13^xii	51.25 (9)
P5^iii—RB1—O11	140.95 (15)	RB2^xii—CU3—O9^viii	89.90 (9)
P6^xxiii—RB1—P6^xxiv	94.53 (12)	RB2^xii—CU3—O11^x	78.46 (10)
P6^xxiii—RB1—O7	138.10 (11)	RB2^xii—CU3—O13	51.25 (9)
P6^xxiii—RB1—O7^v	77.45 (7)	RB2^xii—CU3—O13^xii	143.91 (14)
P6^xxiii—RB1—O7^xxiii	24.11 (6)	O9^viii—CU3—O11^x	163.0 (2)
P6^xxiii—RB1—O7^xxiv	88.88 (11)	O9^viii—CU3—O13	90.86 (10)
P6^xxiii—RB1—O8^xxiii	113.76 (10)	O9^viii—CU3—O13^xii	90.86 (10)
P6^xxiii—RB1—O8^xxiv	76.58 (8)	O11^x—CU3—O13	91.39 (10)
P6^xxiii—RB1—O10	114.47 (12)	O11^x—CU3—O13^xii	91.39 (10)
P6^xxiii—RB1—O10^v	24.61 (6)	O13—CU3—O13^xii	164.7 (2)
P6^xxiii—RB1—O11	62.43 (7)	RB1—CU4—RB2^xvii	134.66 (8)
P6^xxiv—RB1—O7	77.45 (7)	RB1—CU4—RB2^x	111.32 (8)
P6^xxiv—RB1—O7^v	138.10 (11)	RB1—CU4—RB2^xxix	134.32 (9)
P6^xxiv—RB1—O7^xxiii	88.88 (11)	RB1—CU4—O7	52.19 (10)
P6^xxiv—RB1—O7^xxiv	24.11 (6)	RB1—CU4—O8^v	92.42 (10)
P6^xxiv—RB1—O8^xxiii	76.58 (8)	RB1—CU4—O10	65.17 (10)
P6^xxiv—RB1—O8^xxiv	113.76 (10)	RB1—CU4—O12	167.64 (12)
P6^xxiv—RB1—O10	24.61 (6)	RB2^xvii—CU4—RB2^x	75.35 (4)
P6^xxiv—RB1—O10^v	114.47 (12)	RB2^xvii—CU4—RB2^xxix	65.20 (5)
P6^xxiv—RB1—O11	62.43 (7)	RB2^xvii—CU4—O7	108.38 (10)
O7—RB1—O7^v	81.77 (11)	RB2^xvii—CU4—O8^v	45.14 (8)
O7—RB1—O7^xxiii	157.36 (12)	RB2^xvii—CU4—O10	156.78 (12)
O7—RB1—O7^xxiv	97.29 (7)	RB2^xvii—CU4—O12	53.26 (8)
O7—RB1—O8^xxiii	104.32 (9)	RB2^x—CU4—RB2^xxix	113.92 (6)
O7—RB1—O8^xxiv	144.41 (14)	RB2^x—CU4—O7	160.69 (11)
O7—RB1—O10	53.08 (7)	RB2^x—CU4—O8^v	72.50 (10)
O7—RB1—O10^v	125.35 (10)	RB2^x—CU4—O10	86.10 (10)
O7—RB1—O11	77.91 (9)	RB2^x—CU4—O12	58.79 (8)
O7^v—RB1—O7^xxiii	97.29 (7)	RB2^xxxi—CU4—O7	84.09 (9)
O7^v—RB1—O7^xxiv	157.36 (12)	RB2^xxxi—CU4—O8^v	106.60 (9)
O7^v—RB1—O8^xxiii	144.41 (14)	RB2^xxxi—CU4—O10	111.75 (10)
O7^v—RB1—O8^xxiv	104.32 (9)	RB2^xxxi—CU4—O12	55.15 (9)
O7^v—RB1—O10	125.35 (10)	O7—CU4—O8^v	96.39 (14)
O7^v—RB1—O10^v	53.08 (7)	O7—CU4—O10	93.76 (13)
O7^v—RB1—O11	77.91 (9)	O7—CU4—O12	138.92 (13)
O7^xxiii—RB1—O7^xxiv	74.90 (12)	O8^v—CU4—O10	141.11 (11)
O7^xxiii—RB1—O8^xxiii	89.65 (10)	O8^v—CU4—O12	91.29 (13)
O7^xxiii—RB1—O8^xxiv	57.87 (8)	O10—CU4—O12	105.10 (12)
O7^xxiii—RB1—O10	113.02 (12)	RB1^iii—P5—RB2^xxxii	132.67 (6)
O7^xxiii—RB1—O10^v	45.21 (7)	RB1^iii—P5—RB2^xxix	132.67 (6)
O7^xxiii—RB1—O11	79.78 (10)	RB1^iii—P5—O8^viii	54.92 (15)
O7^xxiv—RB1—O8^xxiii	57.87 (8)	RB1^iii—P5—O8^xi	54.92 (15)
O7^xxiv—RB1—O8^xxiv	89.65 (10)	RB1^iii—P5—O9^viii	138.0 (3)
O7^xxiv—RB1—O10	45.21 (7)	RB1^iii—P5—O11^viii	111.5 (3)
O7^xxiv—RB1—O10^v	113.02 (12)	RB2^xxxii—P5—RB2^xxix	92.64 (12)
O7^xxiv—RB1—O11	79.78 (10)	RB2^xx—P5—O8^viii	163.6 (2)
O8^xxiii—RB1—O8^xxiv	51.23 (10)	RB2^xx—P5—O8^xi	77.78 (12)
O8^xxiii—RB1—O10	82.34 (7)	RB2^xx—P5—O9^viii	53.67 (10)
O8^xxiii—RB1—O10^v	130.21 (9)	RB2^xx—P5—O11^viii	82.84 (16)
O8^xxiii—RB1—O11	137.63 (12)	RB2^xxxi—P5—O8^viii	77.78 (12)
O8^xxiv—RB1—O10	130.21 (9)	RB2^xxxi—P5—O8^xi	163.6 (2)
O8^xxiv—RB1—O10^v	82.34 (7)	RB2^xxxi—P5—O9^viii	53.67 (10)
O8^xxiv—RB1—O11	137.63 (12)	RB2^xxxi—P5—O11^viii	82.84 (16)
O10—RB1—O10^v	128.55 (13)	O8^viii—P5—O8^xi	108.1 (3)
O10—RB1—O11	65.11 (7)	O8^viii—P5—O9^viii	110.3 (2)
O10^v—RB1—O11	65.11 (7)	O8^viii—P5—O11^viii	108.8 (2)
RB1^iii—RB2—RB2^iii	82.68 (6)	O8^xi—P5—O9^viii	110.3 (2)
RB1^iii—RB2—RB2^xxix	98.10 (6)	O8^xi—P5—O11^viii	108.8 (2)
RB1^iii—RB2—RB2^xxx	105.54 (6)	O9^viii—P5—O11^viii	110.5 (3)
RB1^iii—RB2—CU3	84.36 (6)	RB1^xx—P6—RB2^iii	130.69 (10)
RB1^iii—RB2—CU4^xi	59.28 (6)	RB1^xx—P6—RB2^xxix	96.37 (8)
RB1^iii—RB2—CU4^x	135.00 (7)	RB1^xxii—P6—O7	56.39 (12)
RB1^iii—RB2—CU4^xxiv	112.01 (6)	RB1^xxii—P6—O10^xxxi	64.42 (13)
RB1^iii—RB2—P5^xxv	87.87 (7)	RB1^xxii—P6—O12^xi	156.05 (19)
RB1^iii—RB2—P6^iii	64.93 (7)	RB1^xxii—P6—O13^xiv	93.33 (15)
RB1^iii—RB2—P6^xxiv	161.12 (8)	RB2^iii—P6—RB2^xxix	128.75 (8)
RB1^iii—RB2—O8^viii	45.51 (7)	RB2^iii—P6—O7	92.59 (14)
RB1^iii—RB2—O9^x	64.57 (8)	RB2^iii—P6—O10^xxxi	159.07 (18)
RB1^iii—RB2—O10	160.71 (9)	RB2^iii—P6—O12^xi	63.63 (13)
RB1^iii—RB2—O12^xi	88.94 (7)	RB2^iii—P6—O13^xiv	58.37 (12)
RB1^iii—RB2—O12^x	146.76 (9)	RB2^xxxi—P6—O7	100.10 (16)
RB1^iii—RB2—O12^xxiv	81.43 (6)	RB2^xxxi—P6—O10^xxxi	49.93 (12)
RB1^iii—RB2—O13^xii	111.05 (8)	RB2^xxxi—P6—O12^xi	65.31 (13)
RB1^iii—RB2—O13^xxv	69.91 (7)	RB2^xxxi—P6—O13^xiv	150.49 (15)
RB2^iii—RB2—RB2^xxix	92.93 (6)	O7—P6—O10^xxxi	108.3 (2)
RB2^iii—RB2—RB2^xxx	110.40 (7)	O7—P6—O12^xi	109.5 (2)
RB2^iii—RB2—CU3	143.88 (10)	O7—P6—O13^xiv	108.5 (2)
RB2^iii—RB2—CU4^xi	57.28 (5)	O10^xxxi—P6—O12^xi	108.5 (2)
RB2^iii—RB2—CU4^x	139.11 (10)	O10^xxxi—P6—O13^xiv	111.76 (19)
RB2^iii—RB2—CU4^xxiv	57.52 (5)	O12^xi—P6—O13^xiv	110.2 (2)
RB2^iii—RB2—P5^xxv	160.77 (11)	RB1—O7—RB1^i	100.23 (7)
RB2^iii—RB2—P6^iii	68.76 (6)	RB1—O7—CU4	95.46 (11)
RB2^iii—RB2—P6^xxiv	88.42 (8)	RB1—O7—P6	132.15 (18)
RB2^iii—RB2—O8^viii	84.50 (9)	RB1^xxii—O7—CU4	97.74 (11)
RB2^iii—RB2—O9^x	139.91 (11)	RB1^xxii—O7—P6	99.50 (14)
RB2^iii—RB2—O10	79.11 (8)	CU4—O7—P6	124.29 (18)
RB2^iii—RB2—O12^xi	49.17 (7)	RB1^xx—O8—RB2^xv	90.76 (9)
RB2^iii—RB2—O12^x	109.55 (9)	RB1^xxii—O8—CU4^v	105.54 (14)
RB2^iii—RB2—O12^xxiv	48.02 (6)	RB1^xxii—O8—P5^xv	99.17 (16)
RB2^iii—RB2—O13^xii	129.77 (10)	RB2^xv—O8—CU4^v	105.34 (11)
RB2^iii—RB2—O13^xxv	94.48 (8)	RB2^xv—O8—P5^xv	132.0 (2)
RB2^xxix—RB2—RB2^xxx	148.41 (9)	CU4^v—O8—P5^xv	116.52 (18)
RB2^vii—RB2—CU3	55.85 (5)	RB2^x—O9—RB2^xvi	122.77 (12)
RB2^xxxi—RB2—CU4^xi	51.82 (4)	RB2^x—O9—CU3^xv	104.79 (10)
RB2^xxxi—RB2—CU4^x	95.59 (6)	RB2^x—O9—P5^xv	102.08 (12)
RB2^xxxi—RB2—CU4^xxiv	132.45 (4)	RB2^xxxiii—O9—CU3^xv	104.79 (10)
RB2^xxxi—RB2—P5^xxv	104.99 (8)	RB2^xxxiv—O9—P5^xv	102.08 (12)
RB2^xxxi—RB2—P6^iii	155.77 (9)	CU3^xv—O9—P5^xv	121.9 (3)
RB2^xxxi—RB2—P6^xxiv	98.95 (6)	RB1—O10—RB2	122.60 (10)
RB2^xxxi—RB2—O8^viii	52.63 (6)	RB1—O10—CU4	83.91 (11)
RB2^xxxi—RB2—O9^x	113.15 (7)	RB1—O10—P6^xxiv	90.97 (15)
RB2^xxxi—RB2—O10	76.65 (7)	RB2—O10—CU4	115.60 (13)
RB2^xxxi—RB2—O12^xi	43.84 (5)	RB2—O10—P6^xxiv	105.33 (16)
RB2^xxxi—RB2—O12^x	111.52 (8)	CU4—O10—P6^xxiv	134.29 (17)
RB2^xxxi—RB2—O12^xxiv	140.87 (7)	RB1—O11—CU3^x	101.95 (15)
RB2^xxxi—RB2—O13^xii	38.84 (6)	RB1—O11—P5^xv	127.2 (3)
RB2^xxxi—RB2—O13^xxv	164.92 (6)	CU3^x—O11—P5^xv	130.8 (3)
RB2^vi—RB2—CU3	105.53 (6)	RB2^xvii—O12—RB2^x	94.73 (8)
RB2^xxiv—RB2—CU4^xi	159.73 (8)	RB2^xvii—O12—RB2^xxix	82.81 (8)
RB2^xxiv—RB2—CU4^x	52.83 (5)	RB2^xvii—O12—CU4	96.31 (10)
RB2^xxiv—RB2—CU4^xxiv	55.63 (4)	RB2^xvii—O12—P6^xvii	135.83 (18)
RB2^xxiv—RB2—P5^xxv	56.23 (7)	RB2^x—O12—RB2^xxix	175.24 (11)
RB2^xxiv—RB2—P6^iii	55.81 (5)	RB2^x—O12—CU4	90.10 (10)
RB2^xxiv—RB2—P6^xxiv	62.14 (6)	RB2^x—O12—P6^xvii	88.83 (14)
RB2^xxiv—RB2—O8^viii	147.02 (7)	RB2^xxxi—O12—CU4	94.21 (11)
RB2^xxiv—RB2—O9^x	61.44 (6)	RB2^xxxi—O12—P6^xvii	90.12 (14)
RB2^xxiv—RB2—O10	86.87 (7)	CU4—O12—P6^xvii	127.75 (19)
RB2^xxiv—RB2—O12^xi	154.02 (6)	RB2^xii—O13—RB2^xxxii	103.73 (8)
RB2^xxiv—RB2—O12^x	41.43 (6)	RB2^xii—O13—CU3	97.62 (13)
RB2^xxiv—RB2—O12^xxiv	64.78 (5)	RB2^xii—O13—P6^xix	122.04 (15)
RB2^xxiv—RB2—O13^xii	111.42 (9)	RB2^i—O13—CU3	106.36 (11)
RB2^xxiv—RB2—O13^xxv	37.44 (5)	RB2^xx—O13—P6^xix	95.71 (14)
CU3—RB2—CU4^xi	87.21 (7)	CU3—O13—P6^xix	128.24 (19)

Symmetry codes: (i) x−1/2, −y+3/2, −z+1/2; (ii) x+1/2, −y+3/2, −z+1/2; (iii) −x+1, −y+1, −z; (iv) −x+1, y+1/2, −z; (v) x, −y+3/2, z; (vi) x+1/2, y, −z+1/2; (vii) x−1/2, y, −z+1/2; (viii) −x+1/2, y−1/2, z−1/2; (ix) −x+1, y−1/2, −z+1; (x) −x+1, −y+1, −z+1; (xi) −x+1/2, −y+1, z−1/2; (xii) x, −y+1/2, z; (xiii) x+1/2, −y+1/2, −z+1/2; (xiv) −x+1/2, y+1/2, z−1/2; (xv) −x+1/2, y+1/2, z+1/2; (xvi) −x+1, y+1/2, −z+1; (xvii) −x+1/2, −y+1, z+1/2; (xviii) x−1/2, −y+1/2, −z+1/2; (xix) −x+1/2, y−1/2, z+1/2; (xx) x+1/2, −y+3/2, −z+3/2; (xxi) x−1/2, −y+5/2, −z+1/2; (xxii) x+1/2, −y+5/2, −z+3/2; (xxiii) x+3/2, −y+5/2, −z+3/2; (xxiv) x+3/2, y, −z+3/2; (xxv) x+3/2, −y+3/2, −z+3/2; (xxvi) x+1/2, −y+5/2, −z+1/2; (xxvii) −x, y+3/2, −z−1; (xxviii) −x+1, y+3/2, −z; (xxix) x+1/2, y−1, −z+3/2; (xxx) x+3/2, y−1, −z+3/2; (xxxi) x+1/2, y, −z+3/2; (xxxii) x+1/2, −y+1/2, −z+3/2; (xxxiii) −x, y+3/2, −z; (xxxiv) −x+1, y+3/2, −z+1.

(RbCuPO4_PolyI_p_01)

Crystal data

a = Å	β = °
b = Å	γ = °
c = Å	T = 300 K
α = °

Data collection

D20, ILL diffractometer

2θmin = −0.079°, 2θmax = 153.821°, 2θstep = 0.1°

Refinement

Rp = 0.021	1540 data points
Rwp = 0.029	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 264.350 #2(GV) = -487.717 #3(GW) = 416.164 #4(LX) = 12.208 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 17.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rexp = 0.005	Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 6591.43 2: 1220.24 3: -363.787 4: -288.560 5: 119.698 6: -4.27792
R(F^2) = 0.01749

(RbCuPO4_PolyI_p_02)

Crystal data

a = Å	β = °
b = Å	γ = °
c = Å	T = 300 K
α = °

Data collection

D20, ILL diffractometer

2θmin = −0.083°, 2θmax = 153.817°, 2θstep = 0.1°

Refinement

Rp = 0.017	1540 data points
Rwp = 0.025	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 293.621 #2(GV) = -511.089 #3(GW) = 390.850 #4(LX) = 14.002 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 14.8540 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rexp = 0.005	Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 12387.2 2: 3787.46 3: -827.924 4: -441.570 5: 203.834 6: -177.264
R(F^2) = 0.02256

(RbCuPO4_PolyI_p_04)

Crystal data

a = Å	β = °
b = Å	γ = °
c = Å	T = 300 K
α = °

Data collection

2θmin = −0.096°, 2θmax = 157.666°, 2θstep = 0.078°

Refinement

Rp = 0.041	2021 data points
Rwp = 0.052	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 91.295 #2(GV) = -0.100 #3(GW) = 105.030 #4(LX) = 9.271 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 19.2644 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rexp = 0.027	Background function: GSAS Background function number 1 with 4 terms. Shifted Chebyshev function of 1st kind 1: 920.400 2: 40.7244 3: 63.6026 4: 7.70174
R(F^2) = 0.04232

Special details

Experimental. E9, BER-II

(RbCuPO4_PolyI_p_05)

Crystal data

a = Å	β = °
b = Å	γ = °
c = Å	T = 300 K
α = °

Data collection

2θmin = −0.092°, 2θmax = 157.670°, 2θstep = 0.078°

Refinement

Rp = 0.029	2021 data points
Rwp = 0.038	Excluded region(s): E9, BER-II
Rexp = 0.015	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 89.199 #2(GV) = -110.137 #3(GW) = 129.936 #4(LX) = 9.195 #5(LY) = 7.726 #6(trns) = 0.000 #7(asym) = 15.7991 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
R(F^2) = 0.02922	Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 2761.08 2: 402.485 3: 97.5114 4: -58.5516 5: 46.3806 6: 32.9871

(RbCuPO4_PolyII_publ)

Crystal data

a = Å	α = °
b = Å	β = °
c = Å	γ = °

(RbCuPO4_PolyII_overall)

Crystal data

a = Å	α = °
b = Å	β = °
c = Å	γ = °

Refinement

Least-squares matrix: full	0 restraints
98 parameters	(Δ/σ)max < 0.001

(RbCuPO4_PolyII_phase_1)

Crystal data

CuO4PRb	β = 91.4224 (19)°
Mr = 243.98	V = 419.84 (3) Å^3
Monoclinic, P21	Z = 4
a = 8.6030 (3) Å	T = 300 K
b = 9.6593 (3) Å	very pale green
c = 5.05388 (15) Å

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

	x	y	z	Uiso*/Ueq
Cu1	0.0938 (5)	−0.0093 (5)	0.1571 (10)	0.0098 (15)*
Cu2	0.4097 (5)	0.1073 (5)	0.7365 (9)	0.0035 (14)*
Rb1	0.2365 (8)	0.3728 (5)	0.2761 (13)	0.0166 (17)*
Rb2	0.7432 (7)	0.2302 (6)	0.2665 (13)	0.0191 (17)*
P1	0.0592 (10)	0.1759 (7)	0.7662 (16)	0.012 (2)*
P2	0.5505 (8)	0.4270 (7)	0.7547 (13)	0.0012 (18)*
O1	0.9421 (7)	0.0903 (6)	0.9338 (13)	0.0091 (18)*
O2	0.2145 (8)	0.1295 (7)	0.9069 (13)	0.016 (2)*
O3	0.0558 (8)	0.1375 (7)	0.4774 (14)	0.019 (2)*
O4	0.0429 (9)	0.3297 (6)	0.8023 (14)	0.0143 (19)*
O5	0.5100 (8)	0.0463 (6)	0.4129 (14)	0.017 (2)*
O6	0.4543 (8)	0.2977 (7)	0.6681 (14)	0.0146 (19)*
O7	0.7251 (9)	0.3974 (7)	0.7220 (17)	0.023 (2)*
O8	0.5222 (8)	0.4522 (7)	0.0514 (14)	0.017 (2)*

Geometric parameters (Å, º)

Cu1—P1^i	2.677 (9)	P2—O8^vii	1.544 (8)
Cu1—O1^ii	1.957 (8)	O1—Cu1^ix	1.957 (8)
Cu1—O2^i	2.131 (8)	O1—Rb1^iv	2.796 (8)
Cu1—O3	2.183 (9)	O1—Rb2^vii	2.779 (8)
Cu1—O4^iii	1.963 (8)	O1—P1^vi	1.568 (9)
Cu1—O7^iv	1.888 (8)	O2—Cu1^vii	2.131 (8)
Cu2—O2	1.918 (8)	O2—Cu2	1.918 (8)
Cu2—O5	1.959 (8)	O2—Rb1^vii	3.004 (10)
Cu2—O6	1.912 (8)	O2—P1	1.563 (9)
Cu2—O8^iv	1.925 (9)	O3—Cu1	2.183 (9)
Rb1—O1^v	2.796 (8)	O3—Rb1	2.949 (9)
Rb1—O2^i	3.004 (10)	O3—Rb2^viii	3.005 (10)
Rb1—O3	2.949 (9)	O3—P1	1.505 (10)
Rb1—O4^i	2.912 (10)	O4—Cu1^x	1.963 (8)
Rb1—O4	3.200 (9)	O4—Rb1	3.200 (9)
Rb1—O5^v	3.141 (9)	O4—Rb1^vii	2.912 (10)
Rb1—O6	2.789 (9)	O4—P1	1.503 (9)
Rb1—O8	2.839 (9)	O5—Cu2	1.959 (8)
Rb2—O1^i	2.779 (8)	O5—Rb1^iv	3.141 (9)
Rb2—O3^vi	3.005 (10)	O5—Rb2	2.793 (8)
Rb2—O5	2.793 (8)	O5—P2^iv	1.515 (9)
Rb2—O6	3.313 (10)	O6—Cu2	1.912 (8)
Rb2—O7^i	3.191 (10)	O6—Rb1	2.789 (9)
Rb2—O7	2.819 (10)	O6—Rb2	3.313 (10)
Rb2—O8	3.048 (9)	O6—P2	1.556 (9)
P1—Cu1^vii	2.677 (9)	O7—Cu1^v	1.888 (8)
P1—O1^viii	1.568 (9)	O7—Rb2	2.819 (10)
P1—O2	1.563 (9)	O7—Rb2^vii	3.191 (10)
P1—O3	1.505 (10)	O7—P2	1.542 (11)
P1—O4	1.503 (9)	O8—Cu2^v	1.925 (9)
P2—O5^v	1.515 (9)	O8—Rb1	2.839 (9)
P2—O6	1.556 (9)	O8—Rb2	3.048 (9)
P2—O7	1.542 (11)	O8—P2^i	1.544 (8)
Rb1^xi—Cu1—Rb2^xii	74.93 (18)	Cu1^xiv—Rb2—O6	122.3 (2)
Rb1^xi—Cu1—O1^ii	47.4 (2)	Cu1^xiv—Rb2—O7^i	31.48 (17)
Rb1^xi—Cu1—O2^i	102.7 (3)	Cu1^xiv—Rb2—O7	96.6 (3)
Rb1^xi—Cu1—O4^iii	50.9 (3)	Cu1^xiv—Rb2—O8	63.01 (19)
Rb1^xi—Cu1—O7^iv	131.0 (3)	Rb1—Rb2—Rb1^vi	144.46 (17)
Rb2^xii—Cu1—O1^ii	105.3 (3)	Rb1—Rb2—Rb1^xii	107.13 (15)
Rb2^xii—Cu1—O2^i	83.4 (3)	Rb1—Rb2—Rb1^iv	105.74 (14)
Rb2^xii—Cu1—O4^iii	75.7 (3)	Rb1—Rb2—Rb2^i	91.97 (13)
Rb2^xii—Cu1—O7^iv	61.9 (3)	Rb1—Rb2—Rb2^vii	88.03 (13)
O1^ii—Cu1—O2^i	71.1 (3)	Rb1—Rb2—P1^xv	138.4 (3)
O1^ii—Cu1—O4^iii	93.3 (3)	Rb1—Rb2—P1^vi	136.0 (2)
O1^ii—Cu1—O7^iv	162.6 (4)	Rb1—Rb2—P2^i	54.82 (16)
O2^i—Cu1—O4^iii	149.6 (4)	Rb1—Rb2—P2	51.02 (16)
O2^i—Cu1—O7^iv	94.7 (4)	Rb1—Rb2—O1^i	139.0 (3)
O4^iii—Cu1—O7^iv	94.6 (4)	Rb1—Rb2—O3^vi	158.6 (3)
Rb1—Cu2—Rb1^iv	134.80 (13)	Rb1—Rb2—O5	59.8 (2)
Rb1—Cu2—O2	82.1 (3)	Rb1—Rb2—O6	37.27 (15)
Rb1—Cu2—O5	82.2 (3)	Rb1—Rb2—O7^i	80.3 (2)
Rb1—Cu2—O6	46.2 (3)	Rb1—Rb2—O7	75.3 (2)
Rb1—Cu2—O8^iv	171.6 (4)	Rb1—Rb2—O8	37.41 (16)
Rb1^iv—Cu2—O2	141.8 (3)	Rb1^vi—Rb2—Rb1^xii	101.30 (14)
Rb1^iv—Cu2—O5	55.7 (3)	Rb1^vi—Rb2—Rb1^iv	102.92 (15)
Rb1^iv—Cu2—O6	114.0 (3)	Rb1^vi—Rb2—Rb2^i	89.27 (13)
Rb1^iv—Cu2—O8^iv	46.5 (3)	Rb1^vi—Rb2—Rb2^vii	90.73 (13)
O2—Cu2—O5	144.8 (4)	Rb1^vi—Rb2—P1^xv	49.67 (17)
O2—Cu2—O6	98.9 (4)	Rb1^vi—Rb2—P1^vi	49.75 (16)
O2—Cu2—O8^iv	95.4 (3)	Rb1^vi—Rb2—P2^i	105.48 (19)
O5—Cu2—O6	92.5 (3)	Rb1^vi—Rb2—P2	106.67 (19)
O5—Cu2—O8^iv	95.5 (4)	Rb1^vi—Rb2—O1^i	63.7 (2)
O6—Cu2—O8^iv	142.2 (4)	Rb1^vi—Rb2—O3^vi	41.01 (18)
Cu1^xiii—Rb1—Cu2	149.4 (2)	Rb1^vi—Rb2—O5	152.0 (3)
Cu1^xiii—Rb1—Cu2^v	114.1 (2)	Rb1^vi—Rb2—O6	131.4 (2)
Cu1^xiii—Rb1—Rb1^i	55.30 (13)	Rb1^vi—Rb2—O7^i	83.1 (2)
Cu1^xiii—Rb1—Rb1^vii	124.70 (13)	Rb1^vi—Rb2—O7	83.5 (2)
Cu1^xiii—Rb1—Rb2^viii	51.39 (14)	Rb1^vi—Rb2—O8	111.8 (2)
Cu1^xiii—Rb1—Rb2	143.1 (2)	Rb1^xii—Rb2—Rb1^iv	72.19 (11)
Cu1^xiii—Rb1—Rb2^xiv	55.72 (14)	Rb1^xii—Rb2—Rb2^i	51.53 (11)
Cu1^xiii—Rb1—Rb2^v	95.39 (17)	Rb1^xii—Rb2—Rb2^vii	128.47 (11)
Cu1^xiii—Rb1—P1^i	54.83 (17)	Rb1^xii—Rb2—P1^xv	55.81 (17)
Cu1^xiii—Rb1—P1	104.0 (2)	Rb1^xii—Rb2—P1^vi	105.9 (2)
Cu1^xiii—Rb1—P2	153.5 (2)	Rb1^xii—Rb2—P2^i	89.50 (19)
Cu1^xiii—Rb1—O1^v	30.99 (18)	Rb1^xii—Rb2—P2	151.1 (2)
Cu1^xiii—Rb1—O2^i	80.7 (2)	Rb1^xii—Rb2—O1^i	37.78 (18)
Cu1^xiii—Rb1—O3	92.2 (2)	Rb1^xii—Rb2—O3^vi	86.5 (2)
Cu1^xiii—Rb1—O4^i	31.53 (18)	Rb1^xii—Rb2—O5	73.0 (2)
Cu1^xiii—Rb1—O4	97.1 (2)	Rb1^xii—Rb2—O6	125.2 (2)
Cu1^xiii—Rb1—O5^v	129.9 (2)	Rb1^xii—Rb2—O7^i	82.06 (19)
Cu1^xiii—Rb1—O6	170.8 (2)	Rb1^xii—Rb2—O7	163.5 (3)
Cu1^xiii—Rb1—O8	109.8 (2)	Rb1^xii—Rb2—O8	111.3 (2)
Cu2—Rb1—Cu2^v	96.44 (16)	Rb1^iv—Rb2—Rb2^i	123.72 (12)
Cu2—Rb1—Rb1^i	127.67 (11)	Rb1^iv—Rb2—Rb2^vii	56.28 (12)
Cu2—Rb1—Rb1^vii	52.33 (11)	Rb1^iv—Rb2—P1^xv	103.6 (2)
Cu2—Rb1—Rb2^viii	99.15 (17)	Rb1^iv—Rb2—P1^vi	58.86 (19)
Cu2—Rb1—Rb2	55.66 (12)	Rb1^iv—Rb2—P2^i	148.7 (2)
Cu2—Rb1—Rb2^xiv	154.1 (2)	Rb1^iv—Rb2—P2	94.1 (2)
Cu2—Rb1—Rb2^v	102.27 (19)	Rb1^iv—Rb2—O1^i	85.1 (2)
Cu2—Rb1—P1^i	104.1 (2)	Rb1^iv—Rb2—O3^vi	62.0 (2)
Cu2—Rb1—P1	50.41 (18)	Rb1^iv—Rb2—O5	49.07 (18)
Cu2—Rb1—P2	53.51 (16)	Rb1^iv—Rb2—O6	81.06 (18)
Cu2—Rb1—O1^v	163.0 (3)	Rb1^iv—Rb2—O7^i	154.2 (3)
Cu2—Rb1—O2^i	82.4 (2)	Rb1^iv—Rb2—O7	91.4 (2)
Cu2—Rb1—O3	57.52 (19)	Rb1^iv—Rb2—O8	143.1 (2)
Cu2—Rb1—O4^i	128.6 (2)	Rb2^i—Rb2—Rb2^vii	180.0
Cu2—Rb1—O4	66.5 (2)	Rb2^i—Rb2—P1^xv	46.83 (17)
Cu2—Rb1—O5^v	78.1 (2)	Rb2^i—Rb2—P1^vi	131.61 (16)
Cu2—Rb1—O6	29.65 (17)	Rb2^i—Rb2—P2^i	44.74 (15)
Cu2—Rb1—O8	95.6 (2)	Rb2^i—Rb2—P2	134.84 (16)
Cu2^v—Rb1—Rb1^i	87.89 (13)	Rb2^i—Rb2—O1^i	51.66 (19)
Cu2^v—Rb1—Rb1^vii	92.11 (13)	Rb2^i—Rb2—O3^vi	109.43 (17)
Cu2^v—Rb1—Rb2^viii	161.28 (17)	Rb2^i—Rb2—O5	106.43 (19)
Cu2^v—Rb1—Rb2	54.16 (14)	Rb2^i—Rb2—O6	129.14 (16)
Cu2^v—Rb1—Rb2^xiv	58.59 (13)	Rb2^i—Rb2—O7^i	30.56 (19)
Cu2^v—Rb1—Rb2^v	59.41 (13)	Rb2^i—Rb2—O7	144.9 (2)
Cu2^v—Rb1—P1^i	130.0 (2)	Rb2^i—Rb2—O8	70.05 (18)
Cu2^v—Rb1—P1	134.4 (3)	Rb2^vii—Rb2—P1^xv	133.17 (17)
Cu2^v—Rb1—P2	48.65 (15)	Rb2^vii—Rb2—P1^vi	48.39 (16)
Cu2^v—Rb1—O1^v	88.77 (19)	Rb2^vii—Rb2—P2^i	135.26 (15)
Cu2^v—Rb1—O2^i	119.6 (2)	Rb2^vii—Rb2—P2	45.16 (16)
Cu2^v—Rb1—O3	153.6 (3)	Rb2^vii—Rb2—O1^i	128.34 (19)
Cu2^v—Rb1—O4^i	120.9 (3)	Rb2^vii—Rb2—O3^vi	70.57 (17)
Cu2^v—Rb1—O4	121.7 (2)	Rb2^vii—Rb2—O5	73.57 (19)
Cu2^v—Rb1—O5^v	31.01 (15)	Rb2^vii—Rb2—O6	50.86 (16)
Cu2^v—Rb1—O6	69.0 (2)	Rb2^vii—Rb2—O7^i	149.44 (19)
Cu2^v—Rb1—O8	29.47 (17)	Rb2^vii—Rb2—O7	35.1 (2)
Rb1^i—Rb1—Rb1^vii	180.0	Rb2^vii—Rb2—O8	109.95 (18)
Rb1^i—Rb1—Rb2^viii	90.73 (13)	P1^xv—Rb2—P1^vi	84.8 (2)
Rb1^i—Rb1—Rb2	88.03 (13)	P1^xv—Rb2—P2^i	85.3 (2)
Rb1^i—Rb1—Rb2^xiv	51.53 (11)	P1^xv—Rb2—P2	152.9 (3)
Rb1^i—Rb1—Rb2^v	123.72 (12)	P1^xv—Rb2—O1^i	21.20 (18)
Rb1^i—Rb1—P1^i	43.82 (16)	P1^xv—Rb2—O3^vi	63.0 (2)
Rb1^i—Rb1—P1	135.89 (17)	P1^xv—Rb2—O5	128.3 (3)
Rb1^i—Rb1—P2	130.52 (16)	P1^xv—Rb2—O6	175.1 (3)
Rb1^i—Rb1—O1^v	68.6 (2)	P1^xv—Rb2—O7^i	61.0 (2)
Rb1^i—Rb1—O2^i	51.70 (18)	P1^xv—Rb2—O7	132.7 (3)
Rb1^i—Rb1—O3	110.98 (19)	P1^xv—Rb2—O8	108.1 (3)
Rb1^i—Rb1—O4^i	36.10 (18)	P1^vi—Rb2—P2^i	152.4 (3)
Rb1^i—Rb1—O4	147.57 (19)	P1^vi—Rb2—P2	87.1 (2)
Rb1^i—Rb1—O5^v	118.89 (17)	P1^vi—Rb2—O1^i	83.8 (2)
Rb1^i—Rb1—O6	133.92 (16)	P1^vi—Rb2—O3^vi	23.08 (18)
Rb1^i—Rb1—O8	65.07 (19)	P1^vi—Rb2—O5	104.4 (3)
Rb1^vii—Rb1—Rb2^viii	89.27 (13)	P1^vi—Rb2—O6	99.2 (2)
Rb1^vii—Rb1—Rb2	91.97 (13)	P1^vi—Rb2—O7^i	132.8 (3)
Rb1^vii—Rb1—Rb2^xiv	128.47 (11)	P1^vi—Rb2—O7	65.1 (2)
Rb1^vii—Rb1—Rb2^v	56.28 (12)	P1^vi—Rb2—O8	141.6 (3)
Rb1^vii—Rb1—P1^i	136.18 (16)	P2^i—Rb2—P2	90.1 (2)
Rb1^vii—Rb1—P1	44.11 (17)	P2^i—Rb2—O1^i	95.9 (3)
Rb1^vii—Rb1—P2	49.48 (16)	P2^i—Rb2—O3^vi	143.9 (2)
Rb1^vii—Rb1—O1^v	111.5 (2)	P2^i—Rb2—O5	101.9 (3)
Rb1^vii—Rb1—O2^i	128.30 (18)	P2^i—Rb2—O6	89.8 (2)
Rb1^vii—Rb1—O3	69.02 (19)	P2^i—Rb2—O7^i	25.48 (19)
Rb1^vii—Rb1—O4^i	143.90 (18)	P2^i—Rb2—O7	104.6 (3)
Rb1^vii—Rb1—O4	32.43 (19)	P2^i—Rb2—O8	25.32 (17)
Rb1^vii—Rb1—O5^v	61.11 (17)	P2—Rb2—O1^i	169.7 (3)
Rb1^vii—Rb1—O6	46.08 (16)	P2—Rb2—O3^vi	110.0 (3)
Rb1^vii—Rb1—O8	114.93 (19)	P2—Rb2—O5	78.8 (2)
Rb2^viii—Rb1—Rb2	144.46 (17)	P2—Rb2—O6	25.87 (17)
Rb2^viii—Rb1—Rb2^xiv	106.68 (14)	P2—Rb2—O7^i	108.3 (3)
Rb2^viii—Rb1—Rb2^v	106.82 (15)	P2—Rb2—O7	24.7 (2)
Rb2^viii—Rb1—P1^i	55.28 (18)	P2—Rb2—O8	64.8 (2)
Rb2^viii—Rb1—P1	53.8 (2)	O1^i—Rb2—O3^vi	60.7 (2)
Rb2^viii—Rb1—P2	138.3 (2)	O1^i—Rb2—O5	108.0 (3)
Rb2^viii—Rb1—O1^v	73.4 (2)	O1^i—Rb2—O6	161.6 (3)
Rb2^viii—Rb1—O2^i	72.9 (2)	O1^i—Rb2—O7^i	75.0 (2)
Rb2^viii—Rb1—O3	41.96 (17)	O1^i—Rb2—O7	145.1 (3)
Rb2^viii—Rb1—O4^i	54.73 (19)	O1^i—Rb2—O8	120.9 (3)
Rb2^viii—Rb1—O4	56.9 (2)	O3^vi—Rb2—O5	111.0 (3)
Rb2^viii—Rb1—O5^v	145.0 (3)	O3^vi—Rb2—O6	121.3 (3)
Rb2^viii—Rb1—O6	123.3 (2)	O3^vi—Rb2—O7^i	118.7 (3)
Rb2^viii—Rb1—O8	155.8 (3)	O3^vi—Rb2—O7	87.0 (3)
Rb2—Rb1—Rb2^xiv	100.16 (15)	O3^vi—Rb2—O8	151.8 (3)
Rb2—Rb1—Rb2^v	103.25 (15)	O5—Rb2—O6	53.7 (2)
Rb2—Rb1—P1^i	103.0 (2)	O5—Rb2—O7^i	122.0 (3)
Rb2—Rb1—P1	106.0 (2)	O5—Rb2—O7	95.4 (3)
Rb2—Rb1—P2	49.81 (17)	O5—Rb2—O8	95.5 (3)
Rb2—Rb1—O1^v	137.5 (3)	O6—Rb2—O7^i	114.1 (3)
Rb2—Rb1—O2^i	78.65 (19)	O6—Rb2—O7	47.9 (2)
Rb2—Rb1—O3	106.4 (2)	O6—Rb2—O8	67.0 (2)
Rb2—Rb1—O4^i	118.3 (2)	O7^i—Rb2—O7	114.3 (3)
Rb2—Rb1—O4	119.0 (3)	O7^i—Rb2—O8	47.1 (2)
Rb2—Rb1—O5^v	61.03 (18)	O7—Rb2—O8	80.9 (3)
Rb2—Rb1—O6	46.00 (17)	Rb1—P1—Rb1^vii	92.1 (2)
Rb2—Rb1—O8	40.71 (16)	Rb1—P1—Rb2^viii	76.5 (2)
Rb2^xiv—Rb1—Rb2^v	72.19 (11)	Rb1—P1—Rb2^xvi	136.7 (3)
Rb2^xiv—Rb1—P1^i	89.5 (2)	Rb1—P1—O1^viii	164.9 (5)
Rb2^xiv—Rb1—P1	152.7 (2)	Rb1—P1—O2	95.5 (4)
Rb2^xiv—Rb1—P2	105.16 (19)	Rb1—P1—O3	56.4 (4)
Rb2^xiv—Rb1—O1^v	37.51 (17)	Rb1—P1—O4	66.0 (4)
Rb2^xiv—Rb1—O2^i	103.2 (2)	Rb1^vii—P1—Rb2^viii	136.1 (3)
Rb2^xiv—Rb1—O3	147.8 (3)	Rb1^vii—P1—Rb2^xvi	75.1 (2)
Rb2^xiv—Rb1—O4^i	68.4 (2)	Rb1^vii—P1—O1^viii	99.3 (4)
Rb2^xiv—Rb1—O4	130.35 (19)	Rb1^vii—P1—O2	58.1 (4)
Rb2^xiv—Rb1—O5^v	81.71 (17)	Rb1^vii—P1—O3	147.2 (5)
Rb2^xiv—Rb1—O6	127.5 (2)	Rb1^vii—P1—O4	54.3 (4)
Rb2^xiv—Rb1—O8	59.49 (17)	Rb2^viii—P1—Rb2^xvi	84.8 (2)
Rb2^v—Rb1—P1^i	150.2 (2)	Rb2^viii—P1—O1^viii	88.4 (4)
Rb2^v—Rb1—P1	94.1 (2)	Rb2^viii—P1—O2	162.9 (5)
Rb2^v—Rb1—P2	59.18 (16)	Rb2^viii—P1—O3	51.5 (4)
Rb2^v—Rb1—O1^v	66.55 (18)	Rb2^viii—P1—O4	82.8 (5)
Rb2^v—Rb1—O2^i	175.2 (3)	Rb2^xvi—P1—O2	110.8 (5)
Rb2^v—Rb1—O3	117.6 (2)	Rb2^xvi—P1—O3	133.1 (5)
Rb2^v—Rb1—O4^i	126.3 (2)	Rb2^xvi—P1—O4	73.3 (4)
Rb2^v—Rb1—O4	70.21 (17)	O1^viii—P1—O2	99.0 (5)
Rb2^v—Rb1—O5^v	42.22 (15)	O1^viii—P1—O3	113.3 (6)
Rb2^v—Rb1—O6	78.63 (19)	O1^viii—P1—O4	113.1 (6)
Rb2^v—Rb1—O8	88.5 (2)	O2—P1—O3	111.5 (6)
P1^i—Rb1—P1	92.1 (2)	O2—P1—O4	108.0 (7)
P1^i—Rb1—P2	150.5 (3)	O3—P1—O4	111.2 (7)
P1^i—Rb1—O1^v	84.5 (3)	Rb1—P2—Rb2	79.2 (2)
P1^i—Rb1—O2^i	26.23 (17)	Rb1—P2—Rb2^vii	136.9 (3)
P1^i—Rb1—O3	67.3 (2)	Rb1—P2—O5^v	59.7 (4)
P1^i—Rb1—O4^i	24.80 (17)	Rb1—P2—O6	46.6 (3)
P1^i—Rb1—O4	108.3 (3)	Rb1—P2—O7	127.9 (5)
P1^i—Rb1—O5^v	159.6 (3)	Rb1—P2—O8^vii	122.6 (4)
P1^i—Rb1—O6	130.6 (3)	Rb2—P2—Rb2^vii	90.1 (2)
P1^i—Rb1—O8	102.5 (3)	Rb2—P2—O5^v	100.3 (4)
P1—Rb1—P2	86.4 (3)	Rb2—P2—O6	68.3 (4)
P1—Rb1—O1^v	115.6 (3)	Rb2—P2—O7	49.8 (4)
P1—Rb1—O2^i	89.6 (2)	Rb2—P2—O8^vii	147.7 (5)
P1—Rb1—O3	25.17 (19)	Rb2^vii—P2—O5^v	162.5 (5)
P1—Rb1—O4^i	104.7 (3)	Rb2^vii—P2—O6	90.6 (4)
P1—Rb1—O4	25.41 (16)	Rb2^vii—P2—O7	62.9 (4)
P1—Rb1—O5^v	104.2 (3)	Rb2^vii—P2—O8^vii	57.6 (4)
P1—Rb1—O6	69.7 (2)	O5^v—P2—O6	106.3 (5)
P1—Rb1—O8	145.7 (3)	O5^v—P2—O7	113.8 (6)
P2—Rb1—O1^v	122.6 (2)	O5^v—P2—O8^vii	111.3 (6)
P2—Rb1—O2^i	124.3 (3)	O6—P2—O7	109.5 (5)
P2—Rb1—O3	105.8 (3)	O6—P2—O8^vii	107.7 (6)
P2—Rb1—O4^i	166.5 (3)	O7—P2—O8^vii	108.1 (6)
P2—Rb1—O4	81.9 (2)	Cu1^ix—O1—Rb1^iv	101.6 (3)
P2—Rb1—O5^v	24.61 (17)	Cu1^ix—O1—Rb2^vii	107.6 (3)
P2—Rb1—O6	23.90 (19)	Cu1^ix—O1—P1^vi	98.2 (4)
P2—Rb1—O8	65.7 (2)	Rb1^iv—O1—Rb2^vii	104.7 (3)
O1^v—Rb1—O2^i	109.1 (3)	Rb1^iv—O1—P1^vi	123.1 (5)
O1^v—Rb1—O3	114.9 (3)	Rb2^vii—O1—P1^vi	118.9 (4)
O1^v—Rb1—O4^i	59.9 (3)	Cu1^vii—O2—Cu2	129.9 (4)
O1^v—Rb1—O4	96.9 (3)	Cu1^vii—O2—Rb1^vii	98.5 (3)
O1^v—Rb1—O5^v	99.0 (2)	Cu1^vii—O2—P1	91.5 (5)
O1^v—Rb1—O6	144.9 (3)	Cu2—O2—Rb1^vii	108.9 (3)
O1^v—Rb1—O8	96.8 (3)	Cu2—O2—P1	125.2 (5)
O2^i—Rb1—O3	65.5 (2)	Rb1^vii—O2—P1	95.6 (5)
O2^i—Rb1—O4^i	49.56 (19)	Rb1—O3—Rb2^viii	97.0 (3)
O2^i—Rb1—O4	112.9 (2)	Rb1—O3—P1	98.4 (5)
O2^i—Rb1—O5^v	139.5 (3)	Rb2^viii—O3—P1	105.4 (5)
O2^i—Rb1—O6	105.6 (3)	Cu1^x—O4—Rb1	108.0 (3)
O2^i—Rb1—O8	90.3 (3)	Cu1^x—O4—Rb1^vii	97.6 (3)
O3—Rb1—O4^i	83.0 (3)	Cu1^x—O4—P1	148.5 (6)
O3—Rb1—O4	47.4 (2)	Rb1—O4—Rb1^vii	111.5 (3)
O3—Rb1—O5^v	127.2 (3)	Rb1—O4—P1	88.6 (5)
O3—Rb1—O6	84.5 (3)	Rb1^vii—O4—P1	100.9 (5)
O3—Rb1—O8	144.6 (3)	Cu2—O5—Rb1^iv	93.3 (3)
O4^i—Rb1—O4	111.5 (3)	Cu2—O5—Rb2	111.4 (3)
O4^i—Rb1—O5^v	149.7 (3)	Cu2—O5—P2^iv	122.9 (5)
O4^i—Rb1—O6	155.1 (3)	Rb1^iv—O5—Rb2	88.7 (2)
O4^i—Rb1—O8	101.1 (3)	Rb1^iv—O5—P2^iv	95.7 (4)
O4—Rb1—O5^v	91.3 (3)	Rb2—O5—P2^iv	125.1 (5)
O4—Rb1—O6	74.3 (3)	Cu2—O6—Rb1	104.2 (3)
O4—Rb1—O8	147.3 (3)	Cu2—O6—Rb2	94.5 (3)
O5^v—Rb1—O6	48.5 (2)	Cu2—O6—P2	146.0 (5)
O5^v—Rb1—O8	57.2 (2)	Rb1—O6—Rb2	96.7 (2)
O6—Rb1—O8	77.4 (2)	Rb1—O6—P2	109.5 (4)
Cu1^xiv—Rb2—Rb1	100.42 (18)	Rb2—O6—P2	85.9 (4)
Cu1^xiv—Rb2—Rb1^vi	53.68 (13)	Cu1^v—O7—Rb2	118.4 (4)
Cu1^xiv—Rb2—Rb1^xii	98.90 (17)	Cu1^v—O7—Rb2^vii	86.6 (3)
Cu1^xiv—Rb2—Rb1^iv	153.8 (2)	Cu1^v—O7—P2	132.4 (6)
Cu1^xiv—Rb2—Rb2^i	52.94 (13)	Rb2—O7—Rb2^vii	114.3 (3)
Cu1^xiv—Rb2—Rb2^vii	127.06 (13)	Rb2—O7—P2	105.5 (5)
Cu1^xiv—Rb2—P1^xv	53.54 (18)	Rb2^vii—O7—P2	91.6 (5)
Cu1^xiv—Rb2—P1^vi	102.3 (2)	Cu2^v—O8—Rb1	104.0 (3)
Cu1^xiv—Rb2—P2^i	51.80 (17)	Cu2^v—O8—Rb2	99.8 (4)
Cu1^xiv—Rb2—P2	103.5 (2)	Cu2^v—O8—P2^i	127.6 (5)
Cu1^xiv—Rb2—O1^i	74.1 (2)	Rb1—O8—Rb2	101.9 (2)
Cu1^xiv—Rb2—O3^vi	93.5 (2)	Rb1—O8—P2^i	120.3 (4)
Cu1^xiv—Rb2—O5	153.2 (3)	Rb2—O8—P2^i	97.1 (4)

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

(RbCuPO4_PolyII_p_01)

Crystal data

a = Å	β = °
b = Å	γ = °
c = Å	T = 300 K
α = °

Data collection

E9, ILL diffractometer

2θmin = −0.356°, 2θmax = 157.406°, 2θstep = 0.078°

Refinement

Rp = 0.048	2021 data points
Rwp = 0.062	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 159.537 #2(GV) = -238.027 #3(GW) = 247.509 #4(LX) = 0.014 #5(LY) = 17.145 #6(trns) = 0.000 #7(asym) = 13.1456 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rexp = 0.020	Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 1504.80 2: 61.7375 3: 122.407 4: -69.1469 5: -17.1479 6: 19.3384
R(F^2) = 0.07218

(RbCuPO4_PolyII_p_02)

Crystal data

a = Å	β = °
b = Å	γ = °
c = Å	T = 300 K
α = °

Data collection

E9, ILL diffractometer

2θmin = −0.354°, 2θmax = 157.408°, 2θstep = 0.078°

Refinement

Rp = 0.037	2021 data points
Rwp = 0.048	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 240.328 #2(GV) = -303.284 #3(GW) = 243.166 #4(LX) = 4.516 #5(LY) = 10.935 #6(trns) = 0.000 #7(asym) = 10.2194 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rexp = 0.014	Background function: GSAS Background function number 1 with 9 terms. Shifted Chebyshev function of 1st kind 1: 2929.18 2: 496.305 3: -11.5404 4: -226.256 5: 109.389 6: 39.1391 7: -28.4990 8: -9.18161 9: 12.2368
R(F^2) = 0.05032