Single crystals of the filled Ti2N-type η-phase Ti3Zn3Ox (x = 1.07 and 1.23) prepared using a Bi flux

Yamane, H.; Hiraka, K.

doi:10.1107/S2053229618009634

Single crystals of the filled Ti₂N-type η-phase Ti₃Zn₃O_x (x = 1.07 and 1.23) prepared using a Bi flux

Single crystals of the filled Ti₂Ni-type Ti₃Zn₃O_x η-phase (cubic, space group Fd $\overline{3}$ m) having {111} facets were obtained by heating Ti, Zn and ZnO with a Bi flux. The lattice parameter of a single crystal prepared at 800°C was 11.4990 (2) Å, which is close to that of Ti₃Zn₃O_∼0.5 (a = 11.502 Å), as reported by Rogl & Nowotny [Monatsh. Chem. (1977), 108, 1167–1180]. The occupancies of the O1 (16c) and O2 (8a) sites were 1 and 0.071 (12), respectively, and the composition of the crystal was determined to be Ti₃Zn₃O_1.04. A single crystal from the sample prepared at 650°C had the same structure type, with a lattice parameter of 11.5286 (2) Å. However, O atoms were situated at a new 32e site in addition to the original 16c and 8a sites, and the Zn-atom positions were split in accordance with the new O-atom site. The chemical formula Ti₃Zn₃O_1.27 determined by X-ray diffraction occupancy refinement agreed with the chemical composition obtained for the cross section of the single crystal determined with an electron probe microanalyzer.

Keywords: titanium zinc suboxide; filled Ti₂Ni-type; η phase; crystal structure; Bi flux.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618009634/yf3145sup1.cif Contains datablocks global, No88B_Crystal_I, No39DRe_Crystal_II
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618009634/yf3145Isup2.hkl Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618009634/yf3145IIsup3.hkl Contains datablock No39DRe_Crystal_II
	Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618009634/yf3145sup4.pdf Full crystal data and geometry details

CCDC references: 1853768; 1853767

Computing details top

For both structures, data collection: APEX3 (Bruker, 2016); cell refinement: APEX3 (Bruker, 2016); data reduction: APEX3 (Bruker, 2016); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: VESTA (Momma & Izumi, 2011).

Titanium zinc oxide (No88B_Crystal_I) top

Crystal data top

Ti₃Zn₃O_1.03	Mo Kα radiation, λ = 0.71073 Å
M_r = 356.37	Cell parameters from 793 reflections
Cubic, Fd3m	θ = 3.1–38.7°
a = 11.4990 (2) Å	µ = 24.41 mm⁻¹
V = 1520.48 (8) Å³	T = 302 K
Z = 16	Granule, black
F(000) = 2628	0.08 × 0.07 × 0.04 mm
D_x = 6.227 Mg m⁻³

Data collection top

Bruker D8 goniometer diffractometer	210 independent reflections
Radiation source: micro focus sealed tube	199 reflections with I > 2σ(I)
Detector resolution: 7.4074 pixels mm^-1	R_int = 0.030
ω and φ scans	θ_max = 36.1°, θ_min = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −19→19
T_min = 0.35, T_max = 0.42	k = −19→19
9213 measured reflections	l = −19→18

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0064P)² + 2.5084P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.008	(Δ/σ)_max = 0.001
wR(F²) = 0.019	Δρ_max = 0.24 e Å⁻³
S = 1.24	Δρ_min = −0.26 e Å⁻³
210 reflections	Extinction correction: SHELXL2014 (Sheldrick, 2015b)
15 parameters	Extinction coefficient: 0.00058 (3)

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ti1	0.30578 (2)	0.125	0.125	0.00455 (6)
Zn1	0.29059 (2)	0.29059 (2)	0.29059 (2)	0.00551 (6)
Zn2	0.5	0.5	0.5	0.00707 (7)
O1	0	0	0	0.0051 (3)
O2	0.125	0.125	0.125	0.010 (9)	0.071 (12)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ti1	0.00580 (10)	0.00392 (7)	0.00392 (7)	0	0	0.00003 (7)
Zn1	0.00551 (6)	0.00551 (6)	0.00551 (6)	−0.00044 (4)	−0.00044 (4)	−0.00044 (4)
Zn2	0.00707 (7)	0.00707 (7)	0.00707 (7)	−0.00147 (5)	−0.00147 (5)	−0.00147 (5)
O1	0.0051 (3)	0.0051 (3)	0.0051 (3)	−0.0003 (3)	−0.0003 (3)	−0.0003 (3)
O2	0.010 (9)	0.010 (9)	0.010 (9)	0	0	0

Geometric parameters (Å, º) top

Ti1—O2	2.0788 (2)	Zn2—Zn1^xvi	2.4968 (1)
Ti1—O1ⁱ	2.1316 (1)	Zn2—Zn1^viii	2.4968 (1)
Ti1—O1ⁱⁱ	2.1316 (1)	Zn2—Zn1^xvii	2.4968 (1)
Ti1—Zn1	2.6985 (2)	Zn2—Zn1^xi	2.4968 (1)
Ti1—Zn1ⁱⁱⁱ	2.6985 (2)	Zn2—Zn1^xviii	2.4968 (1)
Ti1—Ti1^iv	2.9398 (3)	Zn2—Zn1^xii	2.4968 (1)
Ti1—Ti1^v	2.9398 (3)	Zn2—Ti1^xix	3.0199 (2)
Ti1—Ti1^vi	2.9398 (3)	Zn2—Ti1^xx	3.0199 (2)
Ti1—Ti1^vii	2.9398 (3)	Zn2—Ti1^xxi	3.0199 (2)
Ti1—Zn2^viii	3.0199 (2)	Zn2—Ti1^xxii	3.0199 (2)
Ti1—Zn2^ix	3.0199 (2)	Zn2—Ti1^xxiii	3.0199 (2)
Ti1—Zn1^x	3.0290 (2)	Zn2—Ti1^xxiv	3.0199 (2)
Zn1—Zn2^viii	2.4968 (1)	O1—Ti1^xxv	2.1316 (1)
Zn1—Zn2^xi	2.4968 (1)	O1—Ti1^iv	2.1316 (1)
Zn1—Zn2^xii	2.4968 (1)	O1—Ti1ⁱⁱ	2.1316 (1)
Zn1—Ti1^vii	2.6985 (2)	O1—Ti1^v	2.1316 (1)
Zn1—Ti1^vi	2.6985 (2)	O1—Ti1^xxvi	2.1316 (1)
Zn1—Zn1^viii	2.7454 (3)	O1—Ti1^xxvii	2.1316 (1)
Zn1—Zn1^xii	2.7454 (3)	O2—Ti1^iv	2.0788 (2)
Zn1—Zn1^xi	2.7454 (3)	O2—Ti1^vi	2.0788 (2)
Zn1—Ti1^xiii	3.0290 (2)	O2—Ti1ⁱⁱ	2.0788 (2)
Zn1—Ti1^xiv	3.0290 (2)	O2—Ti1^vii	2.0788 (2)
Zn1—Ti1^xv	3.0290 (2)	O2—Ti1^v	2.0788 (2)

O2—Ti1—O1ⁱ	72.487 (6)	Ti1^vii—Zn1—Ti1^xiv	120.660 (10)
O2—Ti1—O1ⁱⁱ	72.487 (6)	Ti1^vi—Zn1—Ti1^xiv	64.936 (2)
O1ⁱ—Ti1—O1ⁱⁱ	144.974 (12)	Ti1—Zn1—Ti1^xiv	64.936 (2)
O2—Ti1—Zn1	86.288 (6)	Zn1^viii—Zn1—Ti1^xiv	113.811 (4)
O1ⁱ—Ti1—Zn1	88.884 (2)	Zn1^xii—Zn1—Ti1^xiv	113.811 (4)
O1ⁱⁱ—Ti1—Zn1	88.884 (2)	Zn1^xi—Zn1—Ti1^xiv	63.051 (4)
O2—Ti1—Zn1ⁱⁱⁱ	86.288 (6)	Ti1^xiii—Zn1—Ti1^xiv	117.945 (2)
O1ⁱ—Ti1—Zn1ⁱⁱⁱ	88.884 (2)	Zn2^viii—Zn1—Ti1^xv	168.380 (8)
O1ⁱⁱ—Ti1—Zn1ⁱⁱⁱ	88.884 (2)	Zn2^xi—Zn1—Ti1^xv	65.4310 (10)
Zn1—Ti1—Zn1ⁱⁱⁱ	172.576 (12)	Zn2^xii—Zn1—Ti1^xv	65.4310 (10)
O2—Ti1—Ti1^iv	45.0	Ti1^vii—Zn1—Ti1^xv	64.936 (2)
O1ⁱ—Ti1—Ti1^iv	105.310 (5)	Ti1^vi—Zn1—Ti1^xv	64.936 (2)
O1ⁱⁱ—Ti1—Ti1^iv	46.401 (4)	Ti1—Zn1—Ti1^xv	120.661 (10)
Zn1—Ti1—Ti1^iv	116.947 (5)	Zn1^viii—Zn1—Ti1^xv	63.051 (4)
Zn1ⁱⁱⁱ—Ti1—Ti1^iv	56.994 (5)	Zn1^xii—Zn1—Ti1^xv	113.811 (4)
O2—Ti1—Ti1^v	45.0	Zn1^xi—Zn1—Ti1^xv	113.811 (4)
O1ⁱ—Ti1—Ti1^v	46.401 (4)	Ti1^xiii—Zn1—Ti1^xv	117.945 (2)
O1ⁱⁱ—Ti1—Ti1^v	105.310 (5)	Ti1^xiv—Zn1—Ti1^xv	117.945 (2)
Zn1—Ti1—Ti1^v	116.947 (5)	Zn1^xvi—Zn2—Zn1^viii	180.0
Zn1ⁱⁱⁱ—Ti1—Ti1^v	56.994 (5)	Zn1^xvi—Zn2—Zn1^xvii	66.703 (7)
Ti1^iv—Ti1—Ti1^v	60.0	Zn1^viii—Zn2—Zn1^xvii	113.297 (7)
O2—Ti1—Ti1^vi	45.0	Zn1^xvi—Zn2—Zn1^xi	113.297 (7)
O1ⁱ—Ti1—Ti1^vi	46.401 (4)	Zn1^viii—Zn2—Zn1^xi	66.703 (7)
O1ⁱⁱ—Ti1—Ti1^vi	105.310 (5)	Zn1^xvii—Zn2—Zn1^xi	180.0
Zn1—Ti1—Ti1^vi	56.994 (5)	Zn1^xvi—Zn2—Zn1^xviii	66.703 (7)
Zn1ⁱⁱⁱ—Ti1—Ti1^vi	116.947 (5)	Zn1^viii—Zn2—Zn1^xviii	113.297 (7)
Ti1^iv—Ti1—Ti1^vi	90.0	Zn1^xvii—Zn2—Zn1^xviii	66.703 (7)
Ti1^v—Ti1—Ti1^vi	60.0	Zn1^xi—Zn2—Zn1^xviii	113.297 (7)
O2—Ti1—Ti1^vii	45.0	Zn1^xvi—Zn2—Zn1^xii	113.297 (7)
O1ⁱ—Ti1—Ti1^vii	105.310 (5)	Zn1^viii—Zn2—Zn1^xii	66.703 (7)
O1ⁱⁱ—Ti1—Ti1^vii	46.401 (4)	Zn1^xvii—Zn2—Zn1^xii	113.297 (7)
Zn1—Ti1—Ti1^vii	56.994 (5)	Zn1^xi—Zn2—Zn1^xii	66.703 (7)
Zn1ⁱⁱⁱ—Ti1—Ti1^vii	116.947 (5)	Zn1^xviii—Zn2—Zn1^xii	180.0
Ti1^iv—Ti1—Ti1^vii	60.0	Zn1^xvi—Zn2—Ti1^xix	122.364 (5)
Ti1^v—Ti1—Ti1^vii	90.0	Zn1^viii—Zn2—Ti1^xix	57.636 (5)
Ti1^vi—Ti1—Ti1^vii	60.0	Zn1^xvii—Zn2—Ti1^xix	65.810 (3)
O2—Ti1—Zn2^viii	137.692 (3)	Zn1^xi—Zn2—Ti1^xix	114.190 (3)
O1ⁱ—Ti1—Zn2^viii	102.858 (4)	Zn1^xviii—Zn2—Ti1^xix	65.810 (3)
O1ⁱⁱ—Ti1—Zn2^viii	102.858 (4)	Zn1^xii—Zn2—Ti1^xix	114.190 (3)
Zn1—Ti1—Zn2^viii	51.404 (3)	Zn1^xvi—Zn2—Ti1^xx	114.190 (3)
Zn1ⁱⁱⁱ—Ti1—Zn2^viii	136.020 (9)	Zn1^viii—Zn2—Ti1^xx	65.810 (3)
Ti1^iv—Ti1—Zn2^viii	149.2590 (10)	Zn1^xvii—Zn2—Ti1^xx	114.190 (3)
Ti1^v—Ti1—Zn2^viii	149.2590 (10)	Zn1^xi—Zn2—Ti1^xx	65.810 (3)
Ti1^vi—Ti1—Zn2^viii	100.741 (3)	Zn1^xviii—Zn2—Ti1^xx	57.636 (5)
Ti1^vii—Ti1—Zn2^viii	100.741 (3)	Zn1^xii—Zn2—Ti1^xx	122.364 (5)
O2—Ti1—Zn2^ix	137.692 (3)	Ti1^xix—Zn2—Ti1^xx	61.4810 (10)
O1ⁱ—Ti1—Zn2^ix	102.858 (4)	Zn1^xvi—Zn2—Ti1^xxi	65.810 (3)
O1ⁱⁱ—Ti1—Zn2^ix	102.858 (4)	Zn1^viii—Zn2—Ti1^xxi	114.190 (3)
Zn1—Ti1—Zn2^ix	136.020 (9)	Zn1^xvii—Zn2—Ti1^xxi	65.810 (3)
Zn1ⁱⁱⁱ—Ti1—Zn2^ix	51.404 (3)	Zn1^xi—Zn2—Ti1^xxi	114.190 (3)
Ti1^iv—Ti1—Zn2^ix	100.741 (3)	Zn1^xviii—Zn2—Ti1^xxi	122.364 (5)
Ti1^v—Ti1—Zn2^ix	100.741 (3)	Zn1^xii—Zn2—Ti1^xxi	57.636 (5)
Ti1^vi—Ti1—Zn2^ix	149.2590 (10)	Ti1^xix—Zn2—Ti1^xxi	118.5190 (10)
Ti1^vii—Ti1—Zn2^ix	149.2590 (10)	Ti1^xx—Zn2—Ti1^xxi	180.0
Zn2^viii—Ti1—Zn2^ix	84.616 (6)	Zn1^xvi—Zn2—Ti1^xxii	114.190 (3)
O2—Ti1—Zn1^x	153.051 (4)	Zn1^viii—Zn2—Ti1^xxii	65.810 (3)
O1ⁱ—Ti1—Zn1^x	80.564 (5)	Zn1^xvii—Zn2—Ti1^xxii	57.636 (5)
O1ⁱⁱ—Ti1—Zn1^x	134.462 (9)	Zn1^xi—Zn2—Ti1^xxii	122.364 (5)
Zn1—Ti1—Zn1^x	93.309 (5)	Zn1^xviii—Zn2—Ti1^xxii	114.190 (3)
Zn1ⁱⁱⁱ—Ti1—Zn1^x	93.308 (5)	Zn1^xii—Zn2—Ti1^xxii	65.810 (3)
Ti1^iv—Ti1—Zn1^x	148.9730 (10)	Ti1^xix—Zn2—Ti1^xxii	61.4810 (10)
Ti1^v—Ti1—Zn1^x	113.812 (4)	Ti1^xx—Zn2—Ti1^xxii	118.5190 (10)
Ti1^vi—Ti1—Zn1^x	113.812 (4)	Ti1^xxi—Zn2—Ti1^xxii	61.4810 (10)
Ti1^vii—Ti1—Zn1^x	148.9730 (10)	Zn1^xvi—Zn2—Ti1^xxiii	65.810 (3)
Zn2^viii—Ti1—Zn1^x	48.759 (4)	Zn1^viii—Zn2—Ti1^xxiii	114.190 (3)
Zn2^ix—Ti1—Zn1^x	48.759 (4)	Zn1^xvii—Zn2—Ti1^xxiii	122.364 (5)
Zn2^viii—Zn1—Zn2^xi	109.002 (4)	Zn1^xi—Zn2—Ti1^xxiii	57.636 (5)
Zn2^viii—Zn1—Zn2^xii	109.002 (4)	Zn1^xviii—Zn2—Ti1^xxiii	65.810 (3)
Zn2^xi—Zn1—Zn2^xii	109.002 (4)	Zn1^xii—Zn2—Ti1^xxiii	114.190 (3)
Zn2^viii—Zn1—Ti1^vii	124.106 (4)	Ti1^xix—Zn2—Ti1^xxiii	118.5190 (10)
Zn2^xi—Zn1—Ti1^vii	70.960 (5)	Ti1^xx—Zn2—Ti1^xxiii	61.4810 (10)
Zn2^xii—Zn1—Ti1^vii	124.106 (4)	Ti1^xxi—Zn2—Ti1^xxiii	118.5190 (10)
Zn2^viii—Zn1—Ti1^vi	124.106 (4)	Ti1^xxii—Zn2—Ti1^xxiii	180.0
Zn2^xi—Zn1—Ti1^vi	124.106 (4)	Zn1^xvi—Zn2—Ti1^xxiv	57.636 (5)
Zn2^xii—Zn1—Ti1^vi	70.960 (5)	Zn1^viii—Zn2—Ti1^xxiv	122.364 (5)
Ti1^vii—Zn1—Ti1^vi	66.012 (9)	Zn1^xvii—Zn2—Ti1^xxiv	114.190 (3)
Zn2^viii—Zn1—Ti1	70.960 (5)	Zn1^xi—Zn2—Ti1^xxiv	65.810 (3)
Zn2^xi—Zn1—Ti1	124.106 (4)	Zn1^xviii—Zn2—Ti1^xxiv	114.190 (3)
Zn2^xii—Zn1—Ti1	124.106 (4)	Zn1^xii—Zn2—Ti1^xxiv	65.810 (3)
Ti1^vii—Zn1—Ti1	66.012 (9)	Ti1^xix—Zn2—Ti1^xxiv	180.0
Ti1^vi—Zn1—Ti1	66.012 (9)	Ti1^xx—Zn2—Ti1^xxiv	118.5190 (10)
Zn2^viii—Zn1—Zn1^viii	105.328 (4)	Ti1^xxi—Zn2—Ti1^xxiv	61.4810 (10)
Zn2^xi—Zn1—Zn1^viii	56.648 (3)	Ti1^xxii—Zn2—Ti1^xxiv	118.5190 (10)
Zn2^xii—Zn1—Zn1^viii	56.648 (3)	Ti1^xxiii—Zn2—Ti1^xxiv	61.4810 (10)
Ti1^vii—Zn1—Zn1^viii	116.948 (5)	Ti1^xxv—O1—Ti1^iv	180.000 (12)
Ti1^vi—Zn1—Zn1^viii	116.948 (5)	Ti1^xxv—O1—Ti1ⁱⁱ	92.803 (9)
Ti1—Zn1—Zn1^viii	176.288 (6)	Ti1^iv—O1—Ti1ⁱⁱ	87.197 (9)
Zn2^viii—Zn1—Zn1^xii	56.648 (3)	Ti1^xxv—O1—Ti1^v	92.803 (9)
Zn2^xi—Zn1—Zn1^xii	56.648 (3)	Ti1^iv—O1—Ti1^v	87.197 (9)
Zn2^xii—Zn1—Zn1^xii	105.328 (4)	Ti1ⁱⁱ—O1—Ti1^v	87.197 (9)
Ti1^vii—Zn1—Zn1^xii	116.948 (5)	Ti1^xxv—O1—Ti1^xxvi	87.197 (9)
Ti1^vi—Zn1—Zn1^xii	176.288 (6)	Ti1^iv—O1—Ti1^xxvi	92.803 (9)
Ti1—Zn1—Zn1^xii	116.947 (5)	Ti1ⁱⁱ—O1—Ti1^xxvi	92.803 (9)
Zn1^viii—Zn1—Zn1^xii	60.0	Ti1^v—O1—Ti1^xxvi	180.000 (12)
Zn2^viii—Zn1—Zn1^xi	56.648 (3)	Ti1^xxv—O1—Ti1^xxvii	87.197 (9)
Zn2^xi—Zn1—Zn1^xi	105.328 (4)	Ti1^iv—O1—Ti1^xxvii	92.803 (9)
Zn2^xii—Zn1—Zn1^xi	56.648 (3)	Ti1ⁱⁱ—O1—Ti1^xxvii	180.000 (12)
Ti1^vii—Zn1—Zn1^xi	176.288 (6)	Ti1^v—O1—Ti1^xxvii	92.803 (9)
Ti1^vi—Zn1—Zn1^xi	116.948 (5)	Ti1^xxvi—O1—Ti1^xxvii	87.197 (9)
Ti1—Zn1—Zn1^xi	116.947 (5)	Ti1^iv—O2—Ti1^vi	180.0
Zn1^viii—Zn1—Zn1^xi	60.0	Ti1^iv—O2—Ti1ⁱⁱ	90.0
Zn1^xii—Zn1—Zn1^xi	60.0	Ti1^vi—O2—Ti1ⁱⁱ	90.0
Zn2^viii—Zn1—Ti1^xiii	65.4310 (10)	Ti1^iv—O2—Ti1^vii	90.0
Zn2^xi—Zn1—Ti1^xiii	65.4310 (10)	Ti1^vi—O2—Ti1^vii	90.0
Zn2^xii—Zn1—Ti1^xiii	168.380 (8)	Ti1ⁱⁱ—O2—Ti1^vii	90.0
Ti1^vii—Zn1—Ti1^xiii	64.936 (2)	Ti1^iv—O2—Ti1^v	90.0
Ti1^vi—Zn1—Ti1^xiii	120.660 (10)	Ti1^vi—O2—Ti1^v	90.0
Ti1—Zn1—Ti1^xiii	64.936 (2)	Ti1ⁱⁱ—O2—Ti1^v	90.0
Zn1^viii—Zn1—Ti1^xiii	113.811 (4)	Ti1^vii—O2—Ti1^v	180.0
Zn1^xii—Zn1—Ti1^xiii	63.051 (4)	Ti1^iv—O2—Ti1	90.0
Zn1^xi—Zn1—Ti1^xiii	113.811 (4)	Ti1^vi—O2—Ti1	90.0
Zn2^viii—Zn1—Ti1^xiv	65.4310 (10)	Ti1ⁱⁱ—O2—Ti1	180.0
Zn2^xi—Zn1—Ti1^xiv	168.380 (8)	Ti1^vii—O2—Ti1	90.0
Zn2^xii—Zn1—Ti1^xiv	65.4310 (10)	Ti1^v—O2—Ti1	90.0

Symmetry codes: (i) −x+1/4, y, −z+1/4; (ii) −x+1/4, −y+1/4, z; (iii) x, −y+1/4, −z+1/4; (iv) −y+1/4, z, −x+1/4; (v) z, −x+1/4, −y+1/4; (vi) y, z, x; (vii) z, x, y; (viii) x, −y+3/4, −z+3/4; (ix) x, y−1/2, z−1/2; (x) x+1/4, y−1/4, −z+1/2; (xi) −x+3/4, y, −z+3/4; (xii) −x+3/4, −y+3/4, z; (xiii) y+1/4, −z+1/2, x−1/4; (xiv) −z+1/2, x−1/4, y+1/4; (xv) x−1/4, y+1/4, −z+1/2; (xvi) −x+1, y+1/4, z+1/4; (xvii) x+1/4, −y+1, z+1/4; (xviii) x+1/4, y+1/4, −z+1; (xix) x, y+1/2, z+1/2; (xx) −y+1/2, −z+1/2, −x+1; (xxi) y+1/2, z+1/2, x; (xxii) −z+1/2, −x+1, −y+1/2; (xxiii) z+1/2, x, y+1/2; (xxiv) −x+1, −y+1/2, −z+1/2; (xxv) y−1/4, −z, x−1/4; (xxvi) −z, x−1/4, y−1/4; (xxvii) x−1/4, y−1/4, −z.

Titanium zinc oxide (No39DRe_Crystal_II) top

Crystal data top

Ti₃Zn₃O_1.27	Mo Kα radiation, λ = 0.71073 Å
M_r = 360.11	Cell parameters from 383 reflections
Cubic, Fd3m	θ = 3.1–36.0°
a = 11.5286 (2) Å	µ = 24.23 mm⁻¹
V = 1532.25 (8) Å³	T = 302 K
Z = 16	Granule, black
F(000) = 2658	0.05 × 0.03 × 0.03 mm
D_x = 6.244 Mg m⁻³

Data collection top

Bruker D8 goniometer diffractometer	252 independent reflections
Radiation source: micro focus sealed tube	243 reflections with I > 2σ(I)
Detector resolution: 7.4074 pixels mm^-1	R_int = 0.030
ω and φ scans	θ_max = 39.2°, θ_min = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −20→20
T_min = 0.47, T_max = 0.58	k = −20→20
23193 measured reflections	l = −19→20

Refinement top

Refinement on F²	1 restraint
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0084P)² + 18.4301P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.015	(Δ/σ)_max < 0.001
wR(F²) = 0.031	Δρ_max = 0.67 e Å⁻³
S = 1.14	Δρ_min = −0.49 e Å⁻³
252 reflections	Extinction correction: SHELXL2014 (Sheldrick, 2015b)
25 parameters	Extinction coefficient: 0.00017 (4)

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ti1A	0.30635 (4)	0.1250	0.1250	0.00557 (10)	0.959 (2)
Ti1B	0.3812 (9)	0.1250	0.1250	0.007 (2)*	0.041 (2)
Zn1A	0.29053 (5)	0.29053 (5)	0.29053 (5)	0.00770 (14)	0.982 (6)
Zn1B	0.269 (4)	0.269 (4)	0.269 (4)	0.017 (7)*	0.018 (6)
Zn2	0.5000	0.5000	0.5000	0.00963 (12)
O1A	0.0000	0.0000	0.0000	0.0040 (6)	0.853 (10)
O1B	0.0422 (6)	0.0422 (6)	0.0422 (6)	0.002 (3)*	0.147 (10)
O2	0.1250	0.1250	0.1250	0.011 (4)	0.24 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ti1A	0.00670 (17)	0.00501 (11)	0.00501 (11)	0.000	0.000	0.00001 (11)
Zn1A	0.00770 (14)	0.00770 (14)	0.00770 (14)	−0.00056 (10)	−0.00056 (10)	−0.00056 (10)
Zn2	0.00963 (12)	0.00963 (12)	0.00963 (12)	−0.00190 (9)	−0.00190 (9)	−0.00190 (9)
O1A	0.0040 (6)	0.0040 (6)	0.0040 (6)	−0.0006 (5)	−0.0006 (5)	−0.0006 (5)
O2	0.011 (4)	0.011 (4)	0.011 (4)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Ti1A—Ti1B	0.863 (10)	Zn1B—Ti1B^xv	2.68 (3)
Ti1A—O1Bⁱ	1.764 (3)	Zn1B—Ti1B^xvi	2.68 (3)
Ti1A—O1Bⁱⁱ	1.764 (3)	Zn2—Ti1B^xvii	2.455 (5)
Ti1A—O2	2.0907 (4)	Zn2—Ti1B^xviii	2.455 (6)
Ti1A—O1Aⁱ	2.1390 (1)	Zn2—Ti1B^xix	2.455 (5)
Ti1A—O1Aⁱⁱ	2.1390 (1)	Zn2—Ti1B^xx	2.455 (5)
Ti1A—Zn1Bⁱⁱⁱ	2.39 (5)	Zn2—Ti1B^xxi	2.455 (5)
Ti1A—Zn1B	2.39 (5)	Zn2—Ti1B^xxii	2.455 (5)
Ti1A—Zn1A	2.7050 (8)	Zn2—Zn1A^xxiii	2.5036 (3)
Ti1A—Zn1Aⁱⁱⁱ	2.7050 (8)	Zn2—Zn1A^xiii	2.5036 (3)
Ti1A—Ti1A^iv	2.9567 (6)	Zn2—Zn1A^xxiv	2.5036 (3)
Ti1A—Ti1A^v	2.9567 (6)	Zn2—Zn1A^viii	2.5036 (3)
Ti1B—Zn1A^vi	2.296 (8)	Zn2—Zn1A^xxv	2.5036 (3)
Ti1B—Zn1A^vii	2.296 (8)	Zn2—Zn1A^xiv	2.5036 (3)
Ti1B—Zn1B^vi	2.346 (16)	O1A—O1B^xxvi	0.843 (12)
Ti1B—Zn1B^vii	2.346 (16)	O1A—O1B	0.843 (12)
Ti1B—O1Bⁱ	2.412 (8)	O1A—Ti1Aⁱⁱ	2.1390 (1)
Ti1B—O1Bⁱⁱ	2.412 (8)	O1A—Ti1A^xxvii	2.1390 (1)
Ti1B—Zn2^viii	2.455 (5)	O1A—Ti1A^iv	2.1390 (1)
Ti1B—Zn2^ix	2.455 (5)	O1A—Ti1A^xxviii	2.1390 (1)
Ti1B—O1Aⁱⁱ	2.538 (6)	O1A—Ti1A^v	2.1390 (1)
Ti1B—O1Aⁱ	2.538 (6)	O1A—Ti1A^xxix	2.1390 (1)
Ti1B—Zn1Bⁱⁱⁱ	2.68 (3)	O1A—Ti1B^xxix	2.538 (6)
Zn1A—Ti1B^x	2.296 (8)	O1A—Ti1B^v	2.538 (6)
Zn1A—Ti1B^xi	2.296 (8)	O1A—Ti1Bⁱⁱ	2.538 (6)
Zn1A—Ti1B^xii	2.296 (8)	O1A—Ti1B^xxviii	2.538 (6)
Zn1A—Zn2^viii	2.5037 (3)	O1B—O2	1.653 (12)
Zn1A—Zn2^xiii	2.5037 (3)	O1B—O1B^xxvi	1.69 (2)
Zn1A—Zn2^xiv	2.5037 (3)	O1B—Ti1Aⁱⁱ	1.764 (3)
Zn1A—Ti1A^xv	2.7050 (8)	O1B—Ti1A^iv	1.764 (3)
Zn1A—Ti1A^xvi	2.7050 (8)	O1B—Ti1A^v	1.764 (3)
Zn1A—Zn1A^viii	2.7542 (16)	O1B—Ti1Bⁱⁱ	2.412 (8)
Zn1A—Zn1A^xiv	2.7542 (16)	O1B—Ti1B^v	2.412 (8)
Zn1A—Zn1A^xiii	2.7542 (16)	O1B—Ti1B^iv	2.412 (8)
Zn1B—Ti1B^xi	2.346 (16)	O2—O1Bⁱⁱⁱ	1.653 (12)
Zn1B—Ti1B^x	2.346 (16)	O2—O1Bⁱ	1.653 (12)
Zn1B—Ti1B^xii	2.346 (16)	O2—O1Bⁱⁱ	1.653 (12)
Zn1B—Ti1A^xvi	2.39 (5)	O2—Ti1Aⁱⁱ	2.0907 (4)
Zn1B—Ti1A^xv	2.39 (5)	O2—Ti1A^iv	2.0907 (4)
Zn1B—Zn2^viii	2.68 (3)	O2—Ti1A^xvi	2.0907 (4)
Zn1B—Zn2^xiv	2.68 (3)	O2—Ti1A^v	2.0907 (4)
Zn1B—Zn2^xiii	2.68 (3)	O2—Ti1A^xv	2.0907 (4)

Ti1B—Ti1A—O1Bⁱ	130.1 (4)	Ti1A—Zn1B—Ti1B^xv	90.8 (18)
Ti1B—Ti1A—O1Bⁱⁱ	130.1 (4)	Zn2^viii—Zn1B—Ti1B^xv	127.17 (14)
O1Bⁱ—Ti1A—O1Bⁱⁱ	99.8 (8)	Zn2^xiv—Zn1B—Ti1B^xv	54.52 (19)
Ti1B—Ti1A—O2	180.0	Zn2^xiii—Zn1B—Ti1B^xv	127.17 (14)
O1Bⁱ—Ti1A—O2	49.9 (4)	Ti1B^xi—Zn1B—Ti1B^xvi	166 (3)
O1Bⁱⁱ—Ti1A—O2	49.9 (4)	Ti1B^x—Zn1B—Ti1B^xvi	69.6 (4)
Ti1B—Ti1A—O1Aⁱ	107.680 (11)	Ti1B^xii—Zn1B—Ti1B^xvi	69.6 (4)
O1Bⁱ—Ti1A—O1Aⁱ	22.4 (4)	Ti1A^xvi—Zn1B—Ti1B^xvi	18.4 (2)
O1Bⁱⁱ—Ti1A—O1Aⁱ	122.2 (4)	Ti1A^xv—Zn1B—Ti1B^xvi	90.8 (18)
O2—Ti1A—O1Aⁱ	72.320 (11)	Ti1A—Zn1B—Ti1B^xvi	90.8 (18)
Ti1B—Ti1A—O1Aⁱⁱ	107.680 (11)	Zn2^viii—Zn1B—Ti1B^xvi	127.17 (14)
O1Bⁱ—Ti1A—O1Aⁱⁱ	122.2 (4)	Zn2^xiv—Zn1B—Ti1B^xvi	127.17 (14)
O1Bⁱⁱ—Ti1A—O1Aⁱⁱ	22.4 (4)	Zn2^xiii—Zn1B—Ti1B^xvi	54.52 (19)
O2—Ti1A—O1Aⁱⁱ	72.320 (11)	Ti1B^xv—Zn1B—Ti1B^xvi	102.2 (17)
O1Aⁱ—Ti1A—O1Aⁱⁱ	144.64 (2)	Ti1B^xi—Zn1B—Ti1B	69.6 (4)
Ti1B—Ti1A—Zn1Bⁱⁱⁱ	100.3 (12)	Ti1B^x—Zn1B—Ti1B	69.6 (4)
O1Bⁱ—Ti1A—Zn1Bⁱⁱⁱ	83.4 (8)	Ti1B^xii—Zn1B—Ti1B	166 (3)
O1Bⁱⁱ—Ti1A—Zn1Bⁱⁱⁱ	83.4 (8)	Ti1A^xvi—Zn1B—Ti1B	90.8 (18)
O2—Ti1A—Zn1Bⁱⁱⁱ	79.7 (12)	Ti1A^xv—Zn1B—Ti1B	90.8 (18)
O1Aⁱ—Ti1A—Zn1Bⁱⁱⁱ	86.9 (4)	Ti1A—Zn1B—Ti1B	18.4 (2)
O1Aⁱⁱ—Ti1A—Zn1Bⁱⁱⁱ	86.9 (4)	Zn2^viii—Zn1B—Ti1B	54.52 (19)
Ti1B—Ti1A—Zn1B	100.3 (12)	Zn2^xiv—Zn1B—Ti1B	127.17 (14)
O1Bⁱ—Ti1A—Zn1B	83.4 (8)	Zn2^xiii—Zn1B—Ti1B	127.17 (14)
O1Bⁱⁱ—Ti1A—Zn1B	83.4 (8)	Ti1B^xv—Zn1B—Ti1B	102.2 (17)
O2—Ti1A—Zn1B	79.7 (12)	Ti1B^xvi—Zn1B—Ti1B	102.2 (17)
O1Aⁱ—Ti1A—Zn1B	86.9 (4)	Ti1B^xvii—Zn2—Ti1B^xviii	180.0
O1Aⁱⁱ—Ti1A—Zn1B	86.9 (4)	Ti1B^xvii—Zn2—Ti1B^xix	108.1 (2)
Zn1Bⁱⁱⁱ—Ti1A—Zn1B	159 (2)	Ti1B^xviii—Zn2—Ti1B^xix	71.9 (2)
Ti1B—Ti1A—Zn1A	93.865 (16)	Ti1B^xvii—Zn2—Ti1B^xx	71.9 (2)
O1Bⁱ—Ti1A—Zn1A	87.51 (2)	Ti1B^xviii—Zn2—Ti1B^xx	108.1 (2)
O1Bⁱⁱ—Ti1A—Zn1A	87.51 (2)	Ti1B^xix—Zn2—Ti1B^xx	180.0
O2—Ti1A—Zn1A	86.135 (16)	Ti1B^xvii—Zn2—Ti1B^xxi	108.1 (2)
O1Aⁱ—Ti1A—Zn1A	88.827 (5)	Ti1B^xviii—Zn2—Ti1B^xxi	71.9 (2)
O1Aⁱⁱ—Ti1A—Zn1A	88.827 (5)	Ti1B^xix—Zn2—Ti1B^xxi	108.1 (2)
Zn1Bⁱⁱⁱ—Ti1A—Zn1A	165.8 (12)	Ti1B^xx—Zn2—Ti1B^xxi	71.9 (2)
Zn1B—Ti1A—Zn1A	6.4 (12)	Ti1B^xvii—Zn2—Ti1B^xxii	71.9 (2)
Ti1B—Ti1A—Zn1Aⁱⁱⁱ	93.864 (16)	Ti1B^xviii—Zn2—Ti1B^xxii	108.1 (2)
O1Bⁱ—Ti1A—Zn1Aⁱⁱⁱ	87.51 (2)	Ti1B^xix—Zn2—Ti1B^xxii	71.9 (2)
O1Bⁱⁱ—Ti1A—Zn1Aⁱⁱⁱ	87.51 (2)	Ti1B^xx—Zn2—Ti1B^xxii	108.1 (2)
O2—Ti1A—Zn1Aⁱⁱⁱ	86.136 (16)	Ti1B^xxi—Zn2—Ti1B^xxii	180.0
O1Aⁱ—Ti1A—Zn1Aⁱⁱⁱ	88.827 (5)	Ti1B^xvii—Zn2—Zn1A^xxiii	71.40 (19)
O1Aⁱⁱ—Ti1A—Zn1Aⁱⁱⁱ	88.827 (5)	Ti1B^xviii—Zn2—Zn1A^xxiii	108.60 (19)
Zn1Bⁱⁱⁱ—Ti1A—Zn1Aⁱⁱⁱ	6.4 (12)	Ti1B^xix—Zn2—Zn1A^xxiii	124.85 (14)
Zn1B—Ti1A—Zn1Aⁱⁱⁱ	165.8 (12)	Ti1B^xx—Zn2—Zn1A^xxiii	55.15 (14)
Zn1A—Ti1A—Zn1Aⁱⁱⁱ	172.27 (3)	Ti1B^xxi—Zn2—Zn1A^xxiii	124.85 (14)
Ti1B—Ti1A—Ti1A^iv	135.0	Ti1B^xxii—Zn2—Zn1A^xxiii	55.15 (14)
O1Bⁱ—Ti1A—Ti1A^iv	33.08 (15)	Ti1B^xvii—Zn2—Zn1A^xiii	108.60 (19)
O1Bⁱⁱ—Ti1A—Ti1A^iv	85.8 (3)	Ti1B^xviii—Zn2—Zn1A^xiii	71.40 (19)
O2—Ti1A—Ti1A^iv	45.0	Ti1B^xix—Zn2—Zn1A^xiii	55.15 (14)
O1Aⁱ—Ti1A—Ti1A^iv	46.280 (8)	Ti1B^xx—Zn2—Zn1A^xiii	124.85 (14)
O1Aⁱⁱ—Ti1A—Ti1A^iv	105.167 (9)	Ti1B^xxi—Zn2—Zn1A^xiii	55.15 (14)
Zn1Bⁱⁱⁱ—Ti1A—Ti1A^iv	51.8 (9)	Ti1B^xxii—Zn2—Zn1A^xiii	124.85 (14)
Zn1B—Ti1A—Ti1A^iv	111.4 (10)	Zn1A^xxiii—Zn2—Zn1A^xiii	180.0
Zn1A—Ti1A—Ti1A^iv	116.821 (13)	Ti1B^xvii—Zn2—Zn1A^xxiv	124.85 (14)
Zn1Aⁱⁱⁱ—Ti1A—Ti1A^iv	56.872 (12)	Ti1B^xviii—Zn2—Zn1A^xxiv	55.15 (14)
Ti1B—Ti1A—Ti1A^v	135.0	Ti1B^xix—Zn2—Zn1A^xxiv	124.85 (14)
O1Bⁱ—Ti1A—Ti1A^v	85.8 (3)	Ti1B^xx—Zn2—Zn1A^xxiv	55.15 (14)
O1Bⁱⁱ—Ti1A—Ti1A^v	33.08 (15)	Ti1B^xxi—Zn2—Zn1A^xxiv	71.40 (19)
O2—Ti1A—Ti1A^v	45.0	Ti1B^xxii—Zn2—Zn1A^xxiv	108.60 (19)
O1Aⁱ—Ti1A—Ti1A^v	105.167 (9)	Zn1A^xxiii—Zn2—Zn1A^xxiv	66.74 (3)
O1Aⁱⁱ—Ti1A—Ti1A^v	46.280 (8)	Zn1A^xiii—Zn2—Zn1A^xxiv	113.26 (3)
Zn1Bⁱⁱⁱ—Ti1A—Ti1A^v	51.8 (9)	Ti1B^xvii—Zn2—Zn1A^viii	55.15 (14)
Zn1B—Ti1A—Ti1A^v	111.4 (10)	Ti1B^xviii—Zn2—Zn1A^viii	124.85 (14)
Zn1A—Ti1A—Ti1A^v	116.821 (13)	Ti1B^xix—Zn2—Zn1A^viii	55.15 (14)
Zn1Aⁱⁱⁱ—Ti1A—Ti1A^v	56.872 (12)	Ti1B^xx—Zn2—Zn1A^viii	124.85 (14)
Ti1A^iv—Ti1A—Ti1A^v	60.0	Ti1B^xxi—Zn2—Zn1A^viii	108.60 (19)
Ti1A—Ti1B—Zn1A^vi	143.14 (15)	Ti1B^xxii—Zn2—Zn1A^viii	71.40 (19)
Ti1A—Ti1B—Zn1A^vii	143.14 (15)	Zn1A^xxiii—Zn2—Zn1A^viii	113.26 (3)
Zn1A^vi—Ti1B—Zn1A^vii	73.7 (3)	Zn1A^xiii—Zn2—Zn1A^viii	66.74 (3)
Ti1A—Ti1B—Zn1B^vi	132.7 (17)	Zn1A^xxiv—Zn2—Zn1A^viii	180.0
Zn1A^vi—Ti1B—Zn1B^vi	10.4 (17)	Ti1B^xvii—Zn2—Zn1A^xxv	124.85 (14)
Zn1A^vii—Ti1B—Zn1B^vi	84.1 (18)	Ti1B^xviii—Zn2—Zn1A^xxv	55.15 (14)
Ti1A—Ti1B—Zn1B^vii	132.7 (17)	Ti1B^xix—Zn2—Zn1A^xxv	71.40 (19)
Zn1A^vi—Ti1B—Zn1B^vii	84.1 (18)	Ti1B^xx—Zn2—Zn1A^xxv	108.60 (19)
Zn1A^vii—Ti1B—Zn1B^vii	10.4 (17)	Ti1B^xxi—Zn2—Zn1A^xxv	124.85 (14)
Zn1B^vi—Ti1B—Zn1B^vii	95 (3)	Ti1B^xxii—Zn2—Zn1A^xxv	55.15 (14)
Ti1A—Ti1B—O1Bⁱ	34.0 (3)	Zn1A^xxiii—Zn2—Zn1A^xxv	66.74 (3)
Zn1A^vi—Ti1B—O1Bⁱ	177.2 (4)	Zn1A^xiii—Zn2—Zn1A^xxv	113.26 (3)
Zn1A^vii—Ti1B—O1Bⁱ	109.1 (3)	Zn1A^xxiv—Zn2—Zn1A^xxv	66.74 (3)
Zn1B^vi—Ti1B—O1Bⁱ	166.7 (17)	Zn1A^viii—Zn2—Zn1A^xxv	113.26 (3)
Zn1B^vii—Ti1B—O1Bⁱ	98.7 (17)	Ti1B^xvii—Zn2—Zn1A^xiv	55.15 (14)
Ti1A—Ti1B—O1Bⁱⁱ	34.0 (3)	Ti1B^xviii—Zn2—Zn1A^xiv	124.85 (14)
Zn1A^vi—Ti1B—O1Bⁱⁱ	109.1 (3)	Ti1B^xix—Zn2—Zn1A^xiv	108.60 (19)
Zn1A^vii—Ti1B—O1Bⁱⁱ	177.2 (4)	Ti1B^xx—Zn2—Zn1A^xiv	71.40 (19)
Zn1B^vi—Ti1B—O1Bⁱⁱ	98.7 (17)	Ti1B^xxi—Zn2—Zn1A^xiv	55.15 (14)
Zn1B^vii—Ti1B—O1Bⁱⁱ	166.7 (17)	Ti1B^xxii—Zn2—Zn1A^xiv	124.85 (14)
O1Bⁱ—Ti1B—O1Bⁱⁱ	68.0 (6)	Zn1A^xxiii—Zn2—Zn1A^xiv	113.26 (3)
Ti1A—Ti1B—Zn2^viii	123.90 (19)	Zn1A^xiii—Zn2—Zn1A^xiv	66.74 (3)
Zn1A^vi—Ti1B—Zn2^viii	63.5 (2)	Zn1A^xxiv—Zn2—Zn1A^xiv	113.26 (3)
Zn1A^vii—Ti1B—Zn2^viii	63.5 (2)	Zn1A^viii—Zn2—Zn1A^xiv	66.74 (3)
Zn1B^vi—Ti1B—Zn2^viii	67.8 (8)	Zn1A^xxv—Zn2—Zn1A^xiv	180.0
Zn1B^vii—Ti1B—Zn2^viii	67.8 (8)	O1B^xxvi—O1A—O1B	180 (2)
O1Bⁱ—Ti1B—Zn2^viii	117.54 (14)	O1B^xxvi—O1A—Ti1Aⁱⁱ	127.056 (11)
O1Bⁱⁱ—Ti1B—Zn2^viii	117.54 (14)	O1B—O1A—Ti1Aⁱⁱ	52.944 (11)
Ti1A—Ti1B—Zn2^ix	123.90 (19)	O1B^xxvi—O1A—Ti1A^xxvii	52.944 (11)
Zn1A^vi—Ti1B—Zn2^ix	63.5 (2)	O1B—O1A—Ti1A^xxvii	127.056 (11)
Zn1A^vii—Ti1B—Zn2^ix	63.5 (2)	Ti1Aⁱⁱ—O1A—Ti1A^xxvii	180.00 (2)
Zn1B^vi—Ti1B—Zn2^ix	67.8 (8)	O1B^xxvi—O1A—Ti1A^iv	127.056 (11)
Zn1B^vii—Ti1B—Zn2^ix	67.8 (8)	O1B—O1A—Ti1A^iv	52.944 (11)
O1Bⁱ—Ti1B—Zn2^ix	117.54 (14)	Ti1Aⁱⁱ—O1A—Ti1A^iv	87.439 (15)
O1Bⁱⁱ—Ti1B—Zn2^ix	117.54 (14)	Ti1A^xxvii—O1A—Ti1A^iv	92.561 (15)
Zn2^viii—Ti1B—Zn2^ix	112.2 (4)	O1B^xxvi—O1A—Ti1A^xxviii	52.944 (11)
Ti1A—Ti1B—O1Aⁱⁱ	53.42 (18)	O1B—O1A—Ti1A^xxviii	127.056 (11)
Zn1A^vi—Ti1B—O1Aⁱⁱ	89.72 (4)	Ti1Aⁱⁱ—O1A—Ti1A^xxviii	92.561 (15)
Zn1A^vii—Ti1B—O1Aⁱⁱ	163.4 (3)	Ti1A^xxvii—O1A—Ti1A^xxviii	87.439 (15)
Zn1B^vi—Ti1B—O1Aⁱⁱ	79.3 (17)	Ti1A^iv—O1A—Ti1A^xxviii	180.00 (2)
Zn1B^vii—Ti1B—O1Aⁱⁱ	173.9 (18)	O1B^xxvi—O1A—Ti1A^v	127.056 (11)
O1Bⁱ—Ti1B—O1Aⁱⁱ	87.4 (4)	O1B—O1A—Ti1A^v	52.944 (11)
O1Bⁱⁱ—Ti1B—O1Aⁱⁱ	19.4 (3)	Ti1Aⁱⁱ—O1A—Ti1A^v	87.439 (15)
Zn2^viii—Ti1B—O1Aⁱⁱ	109.416 (16)	Ti1A^xxvii—O1A—Ti1A^v	92.561 (15)
Zn2^ix—Ti1B—O1Aⁱⁱ	109.416 (16)	Ti1A^iv—O1A—Ti1A^v	87.439 (15)
Ti1A—Ti1B—O1Aⁱ	53.42 (18)	Ti1A^xxviii—O1A—Ti1A^v	92.561 (15)
Zn1A^vi—Ti1B—O1Aⁱ	163.4 (3)	O1B^xxvi—O1A—Ti1A^xxix	52.944 (11)
Zn1A^vii—Ti1B—O1Aⁱ	89.72 (4)	O1B—O1A—Ti1A^xxix	127.056 (11)
Zn1B^vi—Ti1B—O1Aⁱ	173.9 (18)	Ti1Aⁱⁱ—O1A—Ti1A^xxix	92.561 (15)
Zn1B^vii—Ti1B—O1Aⁱ	79.3 (17)	Ti1A^xxvii—O1A—Ti1A^xxix	87.439 (15)
O1Bⁱ—Ti1B—O1Aⁱ	19.4 (3)	Ti1A^iv—O1A—Ti1A^xxix	92.561 (15)
O1Bⁱⁱ—Ti1B—O1Aⁱ	87.4 (4)	Ti1A^xxviii—O1A—Ti1A^xxix	87.439 (15)
Zn2^viii—Ti1B—O1Aⁱ	109.416 (16)	Ti1A^v—O1A—Ti1A^xxix	180.00 (2)
Zn2^ix—Ti1B—O1Aⁱ	109.416 (16)	O1B^xxvi—O1A—Ti1B^xxix	71.85 (18)
O1Aⁱⁱ—Ti1B—O1Aⁱ	106.8 (4)	O1B—O1A—Ti1B^xxix	108.15 (18)
Ti1A—Ti1B—Zn1Bⁱⁱⁱ	61.2 (14)	Ti1Aⁱⁱ—O1A—Ti1B^xxix	78.97 (13)
Zn1A^vi—Ti1B—Zn1Bⁱⁱⁱ	112.6 (10)	Ti1A^xxvii—O1A—Ti1B^xxix	101.03 (13)
Zn1A^vii—Ti1B—Zn1Bⁱⁱⁱ	112.6 (10)	Ti1A^iv—O1A—Ti1B^xxix	78.97 (13)
Zn1B^vi—Ti1B—Zn1Bⁱⁱⁱ	109.0 (2)	Ti1A^xxviii—O1A—Ti1B^xxix	101.03 (13)
Zn1B^vii—Ti1B—Zn1Bⁱⁱⁱ	109.0 (2)	Ti1A^v—O1A—Ti1B^xxix	161.10 (18)
O1Bⁱ—Ti1B—Zn1Bⁱⁱⁱ	66.5 (11)	Ti1A^xxix—O1A—Ti1B^xxix	18.90 (18)
O1Bⁱⁱ—Ti1B—Zn1Bⁱⁱⁱ	66.5 (11)	O1B^xxvi—O1A—Ti1B^v	108.15 (18)
Zn2^viii—Ti1B—Zn1Bⁱⁱⁱ	174.8 (14)	O1B—O1A—Ti1B^v	71.85 (18)
Zn2^ix—Ti1B—Zn1Bⁱⁱⁱ	62.7 (14)	Ti1Aⁱⁱ—O1A—Ti1B^v	101.03 (13)
O1Aⁱⁱ—Ti1B—Zn1Bⁱⁱⁱ	73.3 (8)	Ti1A^xxvii—O1A—Ti1B^v	78.97 (13)
O1Aⁱ—Ti1B—Zn1Bⁱⁱⁱ	73.3 (8)	Ti1A^iv—O1A—Ti1B^v	101.03 (13)
Ti1B^x—Zn1A—Ti1B^xi	119.923 (15)	Ti1A^xxviii—O1A—Ti1B^v	78.97 (13)
Ti1B^x—Zn1A—Ti1B^xii	119.923 (15)	Ti1A^v—O1A—Ti1B^v	18.90 (18)
Ti1B^xi—Zn1A—Ti1B^xii	119.923 (15)	Ti1A^xxix—O1A—Ti1B^v	161.10 (18)
Ti1B^x—Zn1A—Zn2^viii	61.36 (6)	Ti1B^xxix—O1A—Ti1B^v	180.0
Ti1B^xi—Zn1A—Zn2^viii	61.36 (6)	O1B^xxvi—O1A—Ti1Bⁱⁱ	108.15 (18)
Ti1B^xii—Zn1A—Zn2^viii	158.45 (16)	O1B—O1A—Ti1Bⁱⁱ	71.85 (18)
Ti1B^x—Zn1A—Zn2^xiii	61.36 (6)	Ti1Aⁱⁱ—O1A—Ti1Bⁱⁱ	18.90 (18)
Ti1B^xi—Zn1A—Zn2^xiii	158.45 (16)	Ti1A^xxvii—O1A—Ti1Bⁱⁱ	161.10 (18)
Ti1B^xii—Zn1A—Zn2^xiii	61.36 (6)	Ti1A^iv—O1A—Ti1Bⁱⁱ	101.03 (13)
Zn2^viii—Zn1A—Zn2^xiii	108.98 (2)	Ti1A^xxviii—O1A—Ti1Bⁱⁱ	78.97 (13)
Ti1B^x—Zn1A—Zn2^xiv	158.45 (16)	Ti1A^v—O1A—Ti1Bⁱⁱ	101.03 (13)
Ti1B^xi—Zn1A—Zn2^xiv	61.36 (6)	Ti1A^xxix—O1A—Ti1Bⁱⁱ	78.97 (13)
Ti1B^xii—Zn1A—Zn2^xiv	61.36 (6)	Ti1B^xxix—O1A—Ti1Bⁱⁱ	69.24 (17)
Zn2^viii—Zn1A—Zn2^xiv	108.98 (2)	Ti1B^v—O1A—Ti1Bⁱⁱ	110.76 (17)
Zn2^xiii—Zn1A—Zn2^xiv	108.98 (2)	O1B^xxvi—O1A—Ti1B^xxviii	71.85 (18)
Ti1B^x—Zn1A—Ti1A^xv	130.72 (15)	O1B—O1A—Ti1B^xxviii	108.15 (18)
Ti1B^xi—Zn1A—Ti1A^xv	72.91 (12)	Ti1Aⁱⁱ—O1A—Ti1B^xxviii	78.97 (13)
Ti1B^xii—Zn1A—Ti1A^xv	72.91 (12)	Ti1A^xxvii—O1A—Ti1B^xxviii	101.03 (13)
Zn2^viii—Zn1A—Ti1A^xv	124.151 (18)	Ti1A^iv—O1A—Ti1B^xxviii	161.10 (18)
Zn2^xiii—Zn1A—Ti1A^xv	124.151 (18)	Ti1A^xxviii—O1A—Ti1B^xxviii	18.90 (18)
Zn2^xiv—Zn1A—Ti1A^xv	70.831 (12)	Ti1A^v—O1A—Ti1B^xxviii	78.97 (13)
Ti1B^x—Zn1A—Ti1A^xvi	72.91 (12)	Ti1A^xxix—O1A—Ti1B^xxviii	101.03 (13)
Ti1B^xi—Zn1A—Ti1A^xvi	130.72 (15)	Ti1B^xxix—O1A—Ti1B^xxviii	110.76 (17)
Ti1B^xii—Zn1A—Ti1A^xvi	72.91 (12)	Ti1B^v—O1A—Ti1B^xxviii	69.24 (17)
Zn2^viii—Zn1A—Ti1A^xvi	124.151 (18)	Ti1Bⁱⁱ—O1A—Ti1B^xxviii	69.24 (17)
Zn2^xiii—Zn1A—Ti1A^xvi	70.831 (12)	O1A—O1B—O2	180.0 (17)
Zn2^xiv—Zn1A—Ti1A^xvi	124.151 (18)	O1A—O1B—O1B^xxvi	0.0 (11)
Ti1A^xv—Zn1A—Ti1A^xvi	66.26 (2)	O2—O1B—O1B^xxvi	180.0 (6)
Ti1B^x—Zn1A—Ti1A	72.91 (12)	O1A—O1B—Ti1Aⁱⁱ	104.6 (4)
Ti1B^xi—Zn1A—Ti1A	72.91 (12)	O2—O1B—Ti1Aⁱⁱ	75.4 (4)
Ti1B^xii—Zn1A—Ti1A	130.72 (15)	O1B^xxvi—O1B—Ti1Aⁱⁱ	104.6 (4)
Zn2^viii—Zn1A—Ti1A	70.830 (12)	O1A—O1B—Ti1A^iv	104.6 (4)
Zn2^xiii—Zn1A—Ti1A	124.151 (18)	O2—O1B—Ti1A^iv	75.4 (4)
Zn2^xiv—Zn1A—Ti1A	124.151 (18)	O1B^xxvi—O1B—Ti1A^iv	104.6 (4)
Ti1A^xv—Zn1A—Ti1A	66.26 (2)	Ti1Aⁱⁱ—O1B—Ti1A^iv	113.8 (3)
Ti1A^xvi—Zn1A—Ti1A	66.26 (2)	O1A—O1B—Ti1A^v	104.6 (4)
Ti1B^x—Zn1A—Zn1A^viii	105.42 (13)	O2—O1B—Ti1A^v	75.4 (4)
Ti1B^xi—Zn1A—Zn1A^viii	105.42 (13)	O1B^xxvi—O1B—Ti1A^v	104.6 (4)
Ti1B^xii—Zn1A—Zn1A^viii	53.14 (15)	Ti1Aⁱⁱ—O1B—Ti1A^v	113.8 (3)
Zn2^viii—Zn1A—Zn1A^viii	105.30 (2)	Ti1A^iv—O1B—Ti1A^v	113.8 (3)
Zn2^xiii—Zn1A—Zn1A^viii	56.630 (17)	O1A—O1B—Ti1Bⁱⁱ	88.7 (3)
Zn2^xiv—Zn1A—Zn1A^viii	56.630 (17)	O2—O1B—Ti1Bⁱⁱ	91.3 (3)
Ti1A^xv—Zn1A—Zn1A^viii	116.822 (13)	O1B^xxvi—O1B—Ti1Bⁱⁱ	88.7 (3)
Ti1A^xvi—Zn1A—Zn1A^viii	116.822 (13)	Ti1Aⁱⁱ—O1B—Ti1Bⁱⁱ	15.88 (16)
Ti1A—Zn1A—Zn1A^viii	176.134 (16)	Ti1A^iv—O1B—Ti1Bⁱⁱ	119.29 (13)
Ti1B^x—Zn1A—Zn1A^xiv	53.14 (15)	Ti1A^v—O1B—Ti1Bⁱⁱ	119.29 (13)
Ti1B^xi—Zn1A—Zn1A^xiv	105.42 (13)	O1A—O1B—Ti1B^v	88.7 (3)
Ti1B^xii—Zn1A—Zn1A^xiv	105.42 (13)	O2—O1B—Ti1B^v	91.3 (3)
Zn2^viii—Zn1A—Zn1A^xiv	56.630 (17)	O1B^xxvi—O1B—Ti1B^v	88.7 (3)
Zn2^xiii—Zn1A—Zn1A^xiv	56.630 (17)	Ti1Aⁱⁱ—O1B—Ti1B^v	119.29 (13)
Zn2^xiv—Zn1A—Zn1A^xiv	105.30 (2)	Ti1A^iv—O1B—Ti1B^v	119.29 (13)
Ti1A^xv—Zn1A—Zn1A^xiv	176.135 (16)	Ti1A^v—O1B—Ti1B^v	15.88 (16)
Ti1A^xvi—Zn1A—Zn1A^xiv	116.822 (13)	Ti1Bⁱⁱ—O1B—Ti1B^v	119.95 (2)
Ti1A—Zn1A—Zn1A^xiv	116.821 (13)	O1A—O1B—Ti1B^iv	88.7 (3)
Zn1A^viii—Zn1A—Zn1A^xiv	60.0	O2—O1B—Ti1B^iv	91.3 (3)
Ti1B^x—Zn1A—Zn1A^xiii	105.42 (13)	O1B^xxvi—O1B—Ti1B^iv	88.7 (3)
Ti1B^xi—Zn1A—Zn1A^xiii	53.14 (15)	Ti1Aⁱⁱ—O1B—Ti1B^iv	119.29 (13)
Ti1B^xii—Zn1A—Zn1A^xiii	105.42 (13)	Ti1A^iv—O1B—Ti1B^iv	15.88 (16)
Zn2^viii—Zn1A—Zn1A^xiii	56.630 (17)	Ti1A^v—O1B—Ti1B^iv	119.29 (13)
Zn2^xiii—Zn1A—Zn1A^xiii	105.30 (2)	Ti1Bⁱⁱ—O1B—Ti1B^iv	119.95 (2)
Zn2^xiv—Zn1A—Zn1A^xiii	56.630 (17)	Ti1B^v—O1B—Ti1B^iv	119.95 (2)
Ti1A^xv—Zn1A—Zn1A^xiii	116.822 (13)	O1B—O2—O1Bⁱⁱⁱ	109.5
Ti1A^xvi—Zn1A—Zn1A^xiii	176.135 (16)	O1B—O2—O1Bⁱ	109.5
Ti1A—Zn1A—Zn1A^xiii	116.821 (13)	O1Bⁱⁱⁱ—O2—O1Bⁱ	109.5
Zn1A^viii—Zn1A—Zn1A^xiii	59.999 (1)	O1B—O2—O1Bⁱⁱ	109.471 (1)
Zn1A^xiv—Zn1A—Zn1A^xiii	60.0	O1Bⁱⁱⁱ—O2—O1Bⁱⁱ	109.471 (1)
Ti1B^xi—Zn1B—Ti1B^x	115.8 (12)	O1Bⁱ—O2—O1Bⁱⁱ	109.471 (1)
Ti1B^xi—Zn1B—Ti1B^xii	115.8 (12)	O1B—O2—Ti1Aⁱⁱ	54.7
Ti1B^x—Zn1B—Ti1B^xii	115.8 (12)	O1Bⁱⁱⁱ—O2—Ti1Aⁱⁱ	54.7
Ti1B^xi—Zn1B—Ti1A^xvi	148 (3)	O1Bⁱ—O2—Ti1Aⁱⁱ	125.3
Ti1B^x—Zn1B—Ti1A^xvi	78.3 (7)	O1Bⁱⁱ—O2—Ti1Aⁱⁱ	125.3
Ti1B^xii—Zn1B—Ti1A^xvi	78.3 (7)	O1B—O2—Ti1A^iv	54.7
Ti1B^xi—Zn1B—Ti1A^xv	78.3 (7)	O1Bⁱⁱⁱ—O2—Ti1A^iv	125.3
Ti1B^x—Zn1B—Ti1A^xv	148 (3)	O1Bⁱ—O2—Ti1A^iv	54.7
Ti1B^xii—Zn1B—Ti1A^xv	78.3 (7)	O1Bⁱⁱ—O2—Ti1A^iv	125.3
Ti1A^xvi—Zn1B—Ti1A^xv	76.4 (19)	Ti1Aⁱⁱ—O2—Ti1A^iv	90.0
Ti1B^xi—Zn1B—Ti1A	78.3 (7)	O1B—O2—Ti1A^xvi	125.3
Ti1B^x—Zn1B—Ti1A	78.3 (7)	O1Bⁱⁱⁱ—O2—Ti1A^xvi	54.7
Ti1B^xii—Zn1B—Ti1A	148 (3)	O1Bⁱ—O2—Ti1A^xvi	54.7
Ti1A^xvi—Zn1B—Ti1A	76.4 (19)	O1Bⁱⁱ—O2—Ti1A^xvi	125.3
Ti1A^xv—Zn1B—Ti1A	76.4 (19)	Ti1Aⁱⁱ—O2—Ti1A^xvi	90.0
Ti1B^xi—Zn1B—Zn2^viii	58.1 (7)	Ti1A^iv—O2—Ti1A^xvi	90.0
Ti1B^x—Zn1B—Zn2^viii	58.1 (7)	O1B—O2—Ti1A^v	54.7
Ti1B^xii—Zn1B—Zn2^viii	139 (3)	O1Bⁱⁱⁱ—O2—Ti1A^v	125.3
Ti1A^xvi—Zn1B—Zn2^viii	130.4 (7)	O1Bⁱ—O2—Ti1A^v	125.3
Ti1A^xv—Zn1B—Zn2^viii	130.4 (7)	O1Bⁱⁱ—O2—Ti1A^v	54.7
Ti1A—Zn1B—Zn2^viii	72.96 (12)	Ti1Aⁱⁱ—O2—Ti1A^v	90.0
Ti1B^xi—Zn1B—Zn2^xiv	58.1 (7)	Ti1A^iv—O2—Ti1A^v	90.0
Ti1B^x—Zn1B—Zn2^xiv	139 (3)	Ti1A^xvi—O2—Ti1A^v	180.0
Ti1B^xii—Zn1B—Zn2^xiv	58.1 (7)	O1B—O2—Ti1A^xv	125.3
Ti1A^xvi—Zn1B—Zn2^xiv	130.4 (7)	O1Bⁱⁱⁱ—O2—Ti1A^xv	54.7
Ti1A^xv—Zn1B—Zn2^xiv	72.96 (12)	O1Bⁱ—O2—Ti1A^xv	125.3
Ti1A—Zn1B—Zn2^xiv	130.4 (7)	O1Bⁱⁱ—O2—Ti1A^xv	54.7
Zn2^viii—Zn1B—Zn2^xiv	99.1 (17)	Ti1Aⁱⁱ—O2—Ti1A^xv	90.0
Ti1B^xi—Zn1B—Zn2^xiii	139 (3)	Ti1A^iv—O2—Ti1A^xv	180.0
Ti1B^x—Zn1B—Zn2^xiii	58.1 (7)	Ti1A^xvi—O2—Ti1A^xv	90.0
Ti1B^xii—Zn1B—Zn2^xiii	58.1 (7)	Ti1A^v—O2—Ti1A^xv	90.0
Ti1A^xvi—Zn1B—Zn2^xiii	72.96 (12)	O1B—O2—Ti1A	125.3
Ti1A^xv—Zn1B—Zn2^xiii	130.4 (7)	O1Bⁱⁱⁱ—O2—Ti1A	125.3
Ti1A—Zn1B—Zn2^xiii	130.4 (7)	O1Bⁱ—O2—Ti1A	54.7
Zn2^viii—Zn1B—Zn2^xiii	99.1 (17)	O1Bⁱⁱ—O2—Ti1A	54.7
Zn2^xiv—Zn1B—Zn2^xiii	99.1 (17)	Ti1Aⁱⁱ—O2—Ti1A	180.0
Ti1B^xi—Zn1B—Ti1B^xv	69.6 (4)	Ti1A^iv—O2—Ti1A	90.0
Ti1B^x—Zn1B—Ti1B^xv	166 (3)	Ti1A^xvi—O2—Ti1A	90.0
Ti1B^xii—Zn1B—Ti1B^xv	69.6 (4)	Ti1A^v—O2—Ti1A	90.0
Ti1A^xvi—Zn1B—Ti1B^xv	90.8 (18)	Ti1A^xv—O2—Ti1A	90.0
Ti1A^xv—Zn1B—Ti1B^xv	18.4 (2)

Symmetry codes: (i) −x+1/4, y, −z+1/4; (ii) −x+1/4, −y+1/4, z; (iii) x, −y+1/4, −z+1/4; (iv) z, −x+1/4, −y+1/4; (v) −y+1/4, z, −x+1/4; (vi) x+1/4, −y+1/2, z−1/4; (vii) x+1/4, y−1/4, −z+1/2; (viii) x, −y+3/4, −z+3/4; (ix) x, y−1/2, z−1/2; (x) −z+1/2, x−1/4, y+1/4; (xi) y+1/4, −z+1/2, x−1/4; (xii) x−1/4, y+1/4, −z+1/2; (xiii) −x+3/4, −y+3/4, z; (xiv) −x+3/4, y, −z+3/4; (xv) z, x, y; (xvi) y, z, x; (xvii) −y+1/2, −z+1/2, −x+1; (xviii) y+1/2, z+1/2, x; (xix) −z+1/2, −x+1, −y+1/2; (xx) z+1/2, x, y+1/2; (xxi) −x+1, −y+1/2, −z+1/2; (xxii) x, y+1/2, z+1/2; (xxiii) x+1/4, y+1/4, −z+1; (xxiv) −x+1, y+1/4, z+1/4; (xxv) x+1/4, −y+1, z+1/4; (xxvi) −x, −y, −z; (xxvii) x−1/4, y−1/4, −z; (xxviii) −z, x−1/4, y−1/4; (xxix) y−1/4, −z, x−1/4.

The results of EPMA analysis of the surface of Crystal I and the surface and cross section of Crystal II top

Crystal I			Crystal II
Element	Surface by EPMA		Surface by EPMA		Cross section by EPMA		Single crystal by XRD
	Mass%	Atom%	Mass%	Atom%	Mass%	Atom%	Atom%
O	8.84 (7)	25.6 (2)	15.4 (4)	37 (1)	5.8 (7)	18 (2)	17.5
Ti	39.8 (7)	38.6 (7)	39.0 (8)	31.5 (6)	55 (2)	41 (2)	41.3
Zn	50.5 (2)	35.8 (1)	54 (3)	32 (2)	40 (2)	41 (2)	41.3
Total	99.1 (9)	100	109 (4)	100	100 (2)	100 (2)	100.0

O1—Ti distances (Å) and bond valence sums (BVS) of the O-atom sites for Ti₃Zn₃O_1.03 and Ti₃Zn₃O_1.27 top

				BVS
		O site occ.	O—Ti distance (Å)	R(Ti⁴⁺)	R(Ti³⁺)	R(Ti²⁺)
Ti₃Zn₃O_1.03	O1—Ti1₆	1	2.13155 (16) ×6	2.550	2.390	2.049
	O2—Ti1₆	0.070 (12)	2.0788 (3) ×6	2.941	2.756	2.363

Ti₃Zn₃O_1.27	O1A—Ti1A₆	0.852 (10)	2.1390 (4) ×6	2.499	2.343	2.008
	O1B—Ti1A₄Ti1B₂	0.148	1.764 (7) ×2, 2.412 (12), 2.731 (7) ×2, 2.913 (8)	2.714	2.544	2.181
	O2—Ti1A₆	0.24 (2)	2.09071 (4) ×6	2.848	2.669	2.288

Bond valence parameter: R(Ti⁴⁺) = 1.815 Å and R(Ti³⁺) = 1.791 Å (Brese & O'Keeffe, 1991); R(Ti²⁺) = 1.734 Å obtained from ε-TiO (Brese & O'Keeffe, 1991).

Selected interatomic distances (Å) for Ti₃Zn₃O_1.03 and Ti₃Zn₃O_1.27 top

Ti₃Zn₃O_1.03	Ti1—Ti1	×4	2.9398 (3)
	—Ti1	×4	3.0873 (4)?
	—Zn1	×2	2.69846 (16)
	—Zn1	×2	3.0290 (2)
	—Zn2	×2	3.01991 (19)
	Zn1—Zn1	×3	2.7454 (3)
	—Zn2	×3	2.49685 (8)

Ti₃Zn₃O_1.27	Ti1A—Ti1A/B	×4	2.9567 (6)/3.619 (7)
	—Ti1A/B	×4	3.09185 (18)/2.990 (3)
	—Zn1A/B	×2	2.7050 (8)/2.39 (5)
	—Zn1A/B	×2	3.0307 (8)/3.00 (5)
	—Zn2	×2	3.0228 (4)
	Ti1B—Zn1A/B	×2	2.296 (8)/2.346 (16)
	—Zn1A/B	×2	2.894 (7)/2.68 (3)
	—Zn2	×2	2.455 (5)
	Zn1A—Zn1A/B	×3	2.7542 (16)/3.12 (5)
	—Zn2	×3	2.5037 (3)
	Zn1B—Zn1B	×3	3.46 (7)
	—Zn2	×3	2.68 (3)
	O1B—O1B	×1	1.69 (2)
	O1B—O2	×1	1.653 (12)

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