High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape

A high-pressure cell for single-crystal investigations requires large opening angles. If it does not contain any beryllium but only two diamonds mounted on steel backing plates, normally only lower pressures can be attained without risk of disruption of the diamond anvils [Ahsbahs (2004). Z. Kristallogr. 219, 305-308]. In order to enable pressures up to at least 10 GPa, specially shaped anvils were designed. In a first study with such anvils, the high-pressure behaviour of zincite ZnO was investigated up to the transition pressure of about 9.5 GPa. A slight decrease of the axial ratio c/a with increasing pressure was observed. The fit of the Birch-Murnaghan equation of state gave a bulk modulus K = 146.5 (8) GPa with a fixed pressure derivative K' = 4. During the phase transformation, the single crystals were destroyed. The pronounced preferred orientation of the obtained material, however, enabled the determination of the orientation relations between the low-pressure wurtzite-type and the high-pressure NaCl-type phase. The orientation relations are similar to those in CdS and CdSe.

Computing details

For all compounds, data collection: STOE DIF 4, vers. 6.2.D, mod. by A. Kutoglu; cell refinement: Ralph & Finger, J. Appl. Cryst. 15 (1982)537; data reduction: Kutoglu, CRYMIS, Univ. of Marburg, 1995; program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993).

Figures

(zno0)

Crystal data

OZn	Melting point: 2521 K K
Mr = 81.37	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63mc	Cell parameters from 16 reflections
a = 3.2494 (2) Å	θ = 7.9–19.9°
c = 5.2054 (2) Å	µ = 24.76 mm^−1
V = 47.60 (1) Å^3	T = 293 K
Z = 2	Rectangular piece, colourless
F(000) = 76	0.14 × 0.12 × 0.04 mm
Dx = 5.677 Mg m^−3

Data collection

STOE diffractometer	Rint = 0.022
Radiation source: fine-focus sealed tube	θmax = 34.6°, θmin = 7.3°
Graphite monochromator	h = −3→3
ω scans	k = −3→3
164 measured reflections	l = −8→8
55 independent reflections	2 standard reflections every 3 h min
55 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Calculated w = 1/[σ^2(Fo^2) + (0.0232P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.015	(Δ/σ)max = 0.002
wR(F^2) = 0.037	Δρmax = 0.28 e Å^−3
S = 1.45	Δρmin = −0.85 e Å^−3
55 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
7 parameters	Extinction coefficient: 0.7992 (770)
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.05 (11)

Special details

Experimental. crystal inside a high-pressure cell

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

Refinement. Refinement on F² for ALL reflections except for 0 with very negative F² or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The observed criterion of F² > σ(F²) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Zn	0.3333	0.6667	0.0000	0.0065 (4)
O	0.3333	0.6667	0.3823 (10)	0.0075 (11)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.0068 (4)	0.0068 (4)	0.0061 (4)	0.0034 (2)	0.000	0.000
O	0.007 (2)	0.007 (2)	0.008 (2)	0.0036 (9)	0.000	0.000

Geometric parameters (Å, º)

Zn—O^i	1.974 (2)	O—Zn^iv	1.974 (2)
Zn—O^ii	1.974 (2)	O—Zn^v	1.974 (2)
Zn—O^iii	1.974 (2)	O—Zn^vi	1.974 (2)
Zn—O	1.990 (5)
O^i—Zn—O^ii	110.82 (14)	Zn^iv—O—Zn^v	110.82 (14)
O^i—Zn—O^iii	110.81 (14)	Zn^iv—O—Zn^vi	110.81 (14)
O^ii—Zn—O^iii	110.81 (14)	Zn^v—O—Zn^vi	110.81 (14)
O^i—Zn—O	108.09 (15)	Zn^iv—O—Zn	108.09 (15)
O^ii—Zn—O	108.09 (15)	Zn^v—O—Zn	108.09 (15)
O^iii—Zn—O	108.09 (15)	Zn^vi—O—Zn	108.09 (15)

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

(zno22)

Crystal data

OZn	Melting point: 2521 K K
Mr = 81.37	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63mc	Cell parameters from 16 reflections
a = 3.2342 (2) Å	θ = 7.9–20.0°
c = 5.1772 (3) Å	µ = 25.13 mm^−1
V = 46.90 (1) Å^3	T = 293 K
Z = 2	Rectangular piece, colourless
F(000) = 76	0.14 × 0.12 × 0.04 mm
Dx = 5.762 Mg m^−3

Data collection

STOE diffractometer	Rint = 0.035
Radiation source: fine-focus sealed tube	θmax = 34.7°, θmin = 7.3°
Graphite monochromator	h = −3→3
ω scans	k = −3→3
162 measured reflections	l = −8→8
55 independent reflections	2 standard reflections every 3 h min
55 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Calculated w = 1/[σ^2(Fo^2) + (0.0243P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.016	(Δ/σ)max < 0.001
wR(F^2) = 0.040	Δρmax = 0.38 e Å^−3
S = 1.36	Δρmin = −0.86 e Å^−3
55 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
7 parameters	Extinction coefficient: 0.8545 (881)
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.03 (12)

Special details

Experimental. measurement at 2.23 GPa

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

Refinement. Refinement on F² for ALL reflections except for 0 with very negative F² or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The observed criterion of F² > σ(F²) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Zn	0.3333	0.6667	0.0000	0.0070 (4)
O	0.3333	0.6667	0.3821 (11)	0.0082 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.0073 (4)	0.0073 (4)	0.0066 (4)	0.0036 (2)	0.000	0.000
O	0.009 (2)	0.009 (2)	0.007 (2)	0.0045 (10)	0.000	0.000

Geometric parameters (Å, º)

Zn—O^i	1.964 (2)	O—Zn^iv	1.964 (2)
Zn—O^ii	1.964 (2)	O—Zn^v	1.964 (2)
Zn—O^iii	1.964 (2)	O—Zn^vi	1.964 (2)
Zn—O	1.978 (6)
O^i—Zn—O^ii	110.81 (15)	Zn^iv—O—Zn^v	110.81 (15)
O^i—Zn—O^iii	110.81 (15)	Zn^iv—O—Zn^vi	110.81 (15)
O^ii—Zn—O^iii	110.81 (15)	Zn^v—O—Zn^vi	110.81 (15)
O^i—Zn—O	108.1 (2)	Zn^iv—O—Zn	108.1 (2)
O^ii—Zn—O	108.1 (2)	Zn^v—O—Zn	108.1 (2)
O^iii—Zn—O	108.1 (2)	Zn^vi—O—Zn	108.1 (2)

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

(zno45)

Crystal data

OZn	Melting point: 2521 K K
Mr = 81.37	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63mc	Cell parameters from 16 reflections
a = 3.2190 (3) Å	θ = 8.0–20.1°
c = 5.1489 (3) Å	µ = 25.51 mm^−1
V = 46.21 (1) Å^3	T = 293 K
Z = 2	Rectangular piece, colourless
F(000) = 76	0.14 × 0.12 × 0.04 mm
Dx = 5.849 Mg m^−3

Data collection

STOE diffractometer	Rint = 0.042
Radiation source: fine-focus sealed tube	θmax = 34.5°, θmin = 7.3°
Graphite monochromator	h = −3→3
ω scans	k = −3→3
160 measured reflections	l = −8→8
53 independent reflections	2 standard reflections every 3 h min
53 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Calculated w = 1/[σ^2(Fo^2) + (0.0261P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.018	(Δ/σ)max < 0.001
wR(F^2) = 0.044	Δρmax = 0.36 e Å^−3
S = 1.38	Δρmin = −0.80 e Å^−3
53 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
7 parameters	Extinction coefficient: 0.7854 (886)
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.03 (14)

Special details

Experimental. measurement at 4.56 GPa

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

Refinement. Refinement on F² for ALL reflections except for 0 with very negative F² or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The observed criterion of F² > σ(F²) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Zn	0.3333	0.6667	0.0000	0.0069 (5)
O	0.3333	0.6667	0.3816 (12)	0.008 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.0071 (5)	0.0071 (5)	0.0066 (5)	0.0036 (2)	0.000	0.000
O	0.008 (2)	0.008 (2)	0.007 (2)	0.0042 (12)	0.000	0.000

Geometric parameters (Å, º)

Zn—O^i	1.956 (2)	O—Zn^iv	1.956 (2)
Zn—O^ii	1.956 (2)	O—Zn^v	1.956 (2)
Zn—O^iii	1.956 (2)	O—Zn^vi	1.956 (2)
Zn—O	1.965 (6)
O^i—Zn—O^ii	110.7 (2)	Zn^iv—O—Zn^v	110.7 (2)
O^i—Zn—O^iii	110.7 (2)	Zn^iv—O—Zn^vi	110.7 (2)
O^ii—Zn—O^iii	110.7 (2)	Zn^v—O—Zn^vi	110.7 (2)
O^i—Zn—O	108.2 (2)	Zn^iv—O—Zn	108.2 (2)
O^ii—Zn—O	108.2 (2)	Zn^v—O—Zn	108.2 (2)
O^iii—Zn—O	108.2 (2)	Zn^vi—O—Zn	108.2 (2)

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

(zno69)

Crystal data

OZn	Melting point: 2521 K K
Mr = 81.37	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63mc	Cell parameters from 16 reflections
a = 3.2049 (3) Å	θ = 8.0–20.2°
c = 5.1216 (4) Å	µ = 25.87 mm^−1
V = 45.56 (1) Å^3	T = 293 K
Z = 2	Rectangular piece, colourless
F(000) = 76	0.14 × 0.12 × 0.04 mm
Dx = 5.932 Mg m^−3

Data collection

STOE diffractometer	Rint = 0.035
Radiation source: fine-focus sealed tube	θmax = 34.2°, θmin = 7.4°
Graphite monochromator	h = −2→2
ω scans	k = −3→3
150 measured reflections	l = −8→8
51 independent reflections	2 standard reflections every 3 h min
51 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Calculated w = 1/[σ^2(Fo^2) + (0.0367P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.022	(Δ/σ)max < 0.001
wR(F^2) = 0.051	Δρmax = 0.60 e Å^−3
S = 1.29	Δρmin = −0.90 e Å^−3
51 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
7 parameters	Extinction coefficient: 0.2085 (468)
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.06 (16)

Special details

Experimental. measurement at 6.92 GPa

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

Refinement. Refinement on F² for ALL reflections except for 0 with very negative F² or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The observed criterion of F² > σ(F²) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Zn	0.3333	0.6667	0.0000	0.0077 (4)
O	0.3333	0.6667	0.3833 (15)	0.0082 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.0081 (5)	0.0081 (5)	0.0069 (5)	0.0040 (2)	0.000	0.000
O	0.007 (2)	0.007 (2)	0.010 (3)	0.0037 (11)	0.000	0.000

Geometric parameters (Å, º)

Zn—O^i	1.944 (2)	Zn—Zn^ii	3.1593 (2)
Zn—O^ii	1.944 (2)	Zn—Zn^vi	3.1594 (2)
Zn—O^iii	1.945 (2)	Zn—Zn^iii	3.1594 (2)
Zn—O	1.963 (8)	O—Zn^iv	1.944 (2)
Zn—Zn^i	3.1593 (2)	O—Zn^v	1.944 (2)
Zn—Zn^iv	3.1593 (2)	O—Zn^vi	1.945 (2)
Zn—Zn^v	3.1593 (2)
O^i—Zn—O^ii	111.0 (2)	Zn^iv—Zn—Zn^ii	108.299 (7)
O^i—Zn—O^iii	111.0 (2)	Zn^v—Zn—Zn^ii	145.945 (3)
O^ii—Zn—O^iii	111.0 (2)	O^i—Zn—Zn^vi	121.9 (2)
O^i—Zn—O	107.9 (2)	O^ii—Zn—Zn^vi	121.9 (2)
O^ii—Zn—O	107.9 (2)	O^iii—Zn—Zn^vi	72.0 (2)
O^iii—Zn—O	107.9 (2)	O—Zn—Zn^vi	35.851 (3)
O^i—Zn—Zn^i	36.2 (2)	Zn^i—Zn—Zn^vi	145.944 (3)
O^ii—Zn—Zn^i	91.7 (2)	Zn^iv—Zn—Zn^vi	60.956 (5)
O^iii—Zn—Zn^i	91.7 (2)	Zn^v—Zn—Zn^vi	60.956 (5)
O—Zn—Zn^i	144.150 (4)	Zn^ii—Zn—Zn^vi	145.944 (3)
O^i—Zn—Zn^iv	121.9 (2)	O^i—Zn—Zn^iii	91.7 (2)
O^ii—Zn—Zn^iv	72.0 (2)	O^ii—Zn—Zn^iii	91.7 (2)
O^iii—Zn—Zn^iv	121.9 (2)	O^iii—Zn—Zn^iii	36.2 (2)
O—Zn—Zn^iv	35.850 (3)	O—Zn—Zn^iii	144.149 (3)
Zn^i—Zn—Zn^iv	145.945 (3)	Zn^i—Zn—Zn^iii	60.956 (5)
O^i—Zn—Zn^v	72.0 (2)	Zn^iv—Zn—Zn^iii	145.944 (3)
O^ii—Zn—Zn^v	121.9 (2)	Zn^v—Zn—Zn^iii	145.944 (3)
O^iii—Zn—Zn^v	121.9 (2)	Zn^ii—Zn—Zn^iii	60.956 (5)
O—Zn—Zn^v	35.850 (3)	Zn^vi—Zn—Zn^iii	108.298 (7)
Zn^i—Zn—Zn^v	108.299 (7)	Zn^iv—O—Zn^v	111.0 (2)
Zn^iv—Zn—Zn^v	60.956 (5)	Zn^iv—O—Zn^vi	111.0 (2)
O^i—Zn—Zn^ii	91.7 (2)	Zn^v—O—Zn^vi	111.0 (2)
O^ii—Zn—Zn^ii	36.3 (2)	Zn^iv—O—Zn	107.9 (2)
O^iii—Zn—Zn^ii	91.7 (2)	Zn^v—O—Zn	107.9 (2)
O—Zn—Zn^ii	144.150 (3)	Zn^vi—O—Zn	107.9 (2)
Zn^i—Zn—Zn^ii	60.956 (5)

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

(zno87)

Crystal data

OZn	Melting point: 2521 K K
Mr = 81.37	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63mc	Cell parameters from 16 reflections
a = 3.1950 (3) Å	θ = 8.0–40.3°
c = 5.1027 (4) Å	µ = 26.13 mm^−1
V = 45.11 (1) Å^3	T = 293 K
Z = 2	Rectangular piece, colourless
F(000) = 76	0.13 × 0.11 × 0.03 mm
Dx = 5.991 Mg m^−3

Data collection

STOE diffractometer	Rint = 0.033
Radiation source: fine-focus sealed tube	θmax = 34.9°, θmin = 7.4°
Graphite monochromator	h = −2→2
ω scans	k = −3→3
164 measured reflections	l = −8→8
59 independent reflections	2 standard reflections every 3 h min
59 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Calculated w = 1/[σ^2(Fo^2) + (0.0206P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.014	(Δ/σ)max = 0.001
wR(F^2) = 0.033	Δρmax = 0.51 e Å^−3
S = 1.19	Δρmin = −0.40 e Å^−3
59 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
7 parameters	Extinction coefficient: 0.2934 (313)
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.09 (10)

Special details

Experimental. measurement at 8.73 GPa

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

Refinement. Refinement on F² for ALL reflections except for 0 with very negative F² or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The observed criterion of F² > σ(F²) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Zn	0.3333	0.6667	0.0000	0.0068 (3)
O	0.3333	0.6667	0.3813 (9)	0.0076 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.0069 (3)	0.0069 (3)	0.0066 (3)	0.0035 (2)	0.000	0.000
O	0.007 (2)	0.007 (2)	0.008 (2)	0.0037 (8)	0.000	0.000

Geometric parameters (Å, º)

Zn—O^i	1.9415 (14)	Zn—Zn^ii	3.1483 (2)
Zn—O^ii	1.9415 (14)	Zn—Zn^vi	3.1484 (2)
Zn—O^iii	1.9416 (14)	Zn—Zn^iii	3.1484 (2)
Zn—O	1.946 (4)	O—Zn^iv	1.9415 (14)
Zn—Zn^i	3.1483 (2)	O—Zn^v	1.9415 (14)
Zn—Zn^iv	3.1483 (2)	O—Zn^vi	1.9416 (14)
Zn—Zn^v	3.1483 (2)
O^i—Zn—O^ii	110.73 (12)	Zn^iv—Zn—Zn^ii	108.266 (7)
O^i—Zn—O^iii	110.73 (12)	Zn^v—Zn—Zn^ii	145.932 (3)
O^ii—Zn—O^iii	110.73 (12)	O^i—Zn—Zn^vi	122.08 (10)
O^i—Zn—O	108.18 (13)	O^ii—Zn—Zn^vi	122.08 (10)
O^ii—Zn—O	108.18 (13)	O^iii—Zn—Zn^vi	72.31 (13)
O^iii—Zn—O	108.18 (13)	O—Zn—Zn^vi	35.868 (3)
O^i—Zn—Zn^i	35.95 (13)	Zn^i—Zn—Zn^vi	145.930 (3)
O^ii—Zn—Zn^i	91.46 (11)	Zn^iv—Zn—Zn^vi	60.983 (5)
O^iii—Zn—Zn^i	91.46 (11)	Zn^v—Zn—Zn^vi	60.983 (5)
O—Zn—Zn^i	144.133 (3)	Zn^ii—Zn—Zn^vi	145.930 (3)
O^i—Zn—Zn^iv	122.09 (10)	O^i—Zn—Zn^iii	91.46 (11)
O^ii—Zn—Zn^iv	72.31 (13)	O^ii—Zn—Zn^iii	91.46 (11)
O^iii—Zn—Zn^iv	122.08 (10)	O^iii—Zn—Zn^iii	35.95 (13)
O—Zn—Zn^iv	35.867 (3)	O—Zn—Zn^iii	144.132 (3)
Zn^i—Zn—Zn^iv	145.932 (3)	Zn^i—Zn—Zn^iii	60.983 (5)
O^i—Zn—Zn^v	72.31 (13)	Zn^iv—Zn—Zn^iii	145.930 (3)
O^ii—Zn—Zn^v	122.09 (10)	Zn^v—Zn—Zn^iii	145.930 (3)
O^iii—Zn—Zn^v	122.08 (10)	Zn^ii—Zn—Zn^iii	60.983 (5)
O—Zn—Zn^v	35.867 (3)	Zn^vi—Zn—Zn^iii	108.265 (7)
Zn^i—Zn—Zn^v	108.266 (7)	Zn^iv—O—Zn^v	110.73 (12)
Zn^iv—Zn—Zn^v	60.983 (5)	Zn^iv—O—Zn^vi	110.73 (12)
O^i—Zn—Zn^ii	91.46 (11)	Zn^v—O—Zn^vi	110.73 (12)
O^ii—Zn—Zn^ii	35.95 (13)	Zn^iv—O—Zn	108.18 (13)
O^iii—Zn—Zn^ii	91.46 (11)	Zn^v—O—Zn	108.18 (13)
O—Zn—Zn^ii	144.133 (3)	Zn^vi—O—Zn	108.18 (13)
Zn^i—Zn—Zn^ii	60.983 (5)

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