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The structure of Ga2O3(ZnO)6 was determined using single-crystal X-ray diffraction techniques in the space group Cmcm. The metal ion sublattice resembles some of the Zn ions in the wurtzite ZnO structure. The oxygen ion sublattice in Ga2O3(ZnO)6 also resembles some of the O ions in ZnO. Structural relationships between Ga2O3(ZnO)6 and ZnO are discussed, illustrating the process for obtaining the centrosymmetric Ga2O3(ZnO)6 structure from the noncentrosymmetric ZnO. Structures of phases in the homologous series Ga2O3(ZnO)m are predicted on the basis of the structural data for Ga2O3(ZnO)6. The structures of even m are constructed by simply extending the structure units seen in Ga2O3(ZnO)6, while those of odd m consist of structure units which are of different types from those used for even m.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108021125/kd5022sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108021125/kd5022Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768108021125/kd5022sup3.pdf
Structural parameters

Computing details top

Program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
(I) top
Crystal data top
Ga2O9Zn6F(000) = 2512
Mr = 675.7Dx = 5.679 Mg m3
Orthorhombic, CmcmMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2c 2Cell parameters from 25 reflections
a = 3.2465 (9) Åθ = 12.6–15.7°
b = 19.640 (5) ŵ = 24.63 mm1
c = 24.783 (6) ÅT = 298 K
V = 1580.2 (7) Å3Irregular, colorless
Z = 80.12 × 0.06 × 0.02 mm
Data collection top
Rigaku AFC-7R
diffractometer
Rint = 0.122
Graphite monochromatorθmax = 45.0°, θmin = 2.6°
ω scansh = 06
Absorption correction: ψ scan
Absorption correction given as ψ scan
k = 038
Tmin = 0.18, Tmax = 0.61l = 4949
7287 measured reflections3 standard reflections every 200 reflections
3699 independent reflections intensity decay: 0.0%
1349 reflections with I > 2σ(I)
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0001I2)
R[F2 > 2σ(F2)] = 0.045(Δ/σ)max = 0.033
wR(F2) = 0.101Δρmax = 2.32 e Å3
S = 1.05Δρmin = 1.93 e Å3
3699 reflectionsExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
113 parametersExtinction coefficient: 0.0078 (3)
Crystal data top
Ga2O9Zn6V = 1580.2 (7) Å3
Mr = 675.7Z = 8
Orthorhombic, CmcmMo Kα radiation
a = 3.2465 (9) ŵ = 24.63 mm1
b = 19.640 (5) ÅT = 298 K
c = 24.783 (6) Å0.12 × 0.06 × 0.02 mm
Data collection top
Rigaku AFC-7R
diffractometer
1349 reflections with I > 2σ(I)
Absorption correction: ψ scan
Absorption correction given as ψ scan
Rint = 0.122
Tmin = 0.18, Tmax = 0.613 standard reflections every 200 reflections
7287 measured reflections intensity decay: 0.0%
3699 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.045113 parameters
wR(F2) = 0.101Δρmax = 2.32 e Å3
S = 1.05Δρmin = 1.93 e Å3
3699 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn100.00986 (5)0.06901 (4)0.0121 (2)
Zn200.13506 (5)0.61698 (4)0.0102 (2)
Zn300.12576 (7)0.750.0085 (3)
Ga400.38720 (4)0.00459 (4)0.01131 (17)
Zn500.36650 (5)0.62690 (5)0.0157 (2)
Zn600.51297 (4)0.68246 (4)0.00981 (18)
Zn700.36488 (12)0.750.0111 (6)0.528 (4)
Zn800.10969 (19)0.2564 (4)0.0311 (19)0.236 (2)
Ga900.24094 (4)0.05420 (4)0.01102 (19)
Zn1000.25526 (5)0.18559 (4)0.0103 (2)
O100.4363 (3)0.5721 (3)0.0163 (13)
O200.4327 (4)0.250.0105 (16)
O300.0409 (2)0.8579 (2)0.0121 (11)
O400.0698 (3)0.5254 (3)0.030 (2)
O50.066 (3)0.4167 (4)0.8083 (3)0.025 (2)*0.5
O600.3322 (3)0.0831 (2)0.0178 (14)
O700.1990 (4)0.250.020 (2)
O800.1901 (3)0.1255 (2)0.0128 (12)
O900.2979 (2)0.5265 (3)0.0198 (15)
O1000.1888 (2)0.6871 (2)0.0094 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0088 (3)0.0077 (3)0.0199 (4)000.0049 (3)
Zn20.0092 (3)0.0079 (3)0.0136 (4)000.0048 (3)
Zn30.0079 (5)0.0071 (5)0.0105 (5)000
Ga40.0089 (3)0.0082 (3)0.0168 (4)000.0041 (3)
Zn50.0113 (4)0.0076 (3)0.0282 (5)000.0057 (3)
Zn60.0111 (3)0.0077 (3)0.0106 (3)000.0008 (3)
Zn70.0172 (12)0.0074 (9)0.0086 (9)000
Zn80.066 (3)0.0097 (13)0.017 (5)000.0023 (16)
Ga90.0095 (3)0.0091 (3)0.0144 (3)000.0042 (3)
Zn100.0079 (4)0.0087 (3)0.0143 (4)000.0034 (3)
O10.017 (2)0.012 (2)0.020 (2)000.003 (2)
O20.011 (3)0.012 (3)0.009 (3)000
O30.013 (2)0.0084 (18)0.015 (2)000.0014 (17)
O40.011 (2)0.026 (3)0.054 (5)000.023 (3)
O60.0092 (19)0.018 (2)0.026 (3)000.012 (2)
O70.027 (4)0.014 (3)0.019 (4)000
O80.010 (2)0.014 (2)0.014 (2)000.0015 (18)
O90.014 (2)0.010 (2)0.035 (3)000.014 (2)
O100.0075 (19)0.0087 (19)0.012 (2)000.0040 (16)
Geometric parameters (Å, º) top
Zn1—O1i1.939 (3)Zn6—O5xi1.916 (8)
Zn1—O1ii1.939 (3)Zn7—O51.780 (8)
Zn1—O3iii2.068 (6)Zn7—O5v1.780 (8)
Zn1—O4iv1.901 (7)Zn7—O5xv1.780 (8)
Zn2—O3v1.951 (5)Zn7—O5xi1.780 (8)
Zn2—O6vi1.938 (3)Zn7—O7viii2.051 (5)
Zn2—O6vii1.938 (3)Zn7—O7ix2.051 (5)
Zn2—O102.032 (5)Zn8—O5viii2.493 (11)
Zn3—O2viii1.988 (4)Zn8—O5ix2.196 (12)
Zn3—O2ix1.988 (4)Zn8—O5i2.302 (11)
Zn3—O101.991 (5)Zn8—O5ii1.977 (11)
Zn3—O10v1.991 (5)Zn8—O5xvi2.196 (12)
Ga4—O1x2.131 (6)Zn8—O5xvii2.493 (11)
Ga4—O4i1.901 (4)Zn8—O5xviii1.977 (11)
Ga4—O4ii1.901 (4)Zn8—O5xix2.302 (11)
Ga4—O62.226 (6)Zn8—O71.761 (9)
Ga4—O9x1.915 (5)Ga9—O61.930 (6)
Zn5—O11.930 (6)Ga9—O82.030 (6)
Zn5—O5v1.898 (8)Ga9—O9x2.290 (6)
Zn5—O5xi1.898 (8)Ga9—O9i1.921 (3)
Zn5—O8vi1.968 (3)Ga9—O9ii1.921 (3)
Zn5—O8vii1.968 (3)Zn10—O71.942 (5)
Zn6—O2xii1.985 (4)Zn10—O81.964 (6)
Zn6—O3xiii1.984 (3)Zn10—O10i1.961 (3)
Zn6—O3xiv1.984 (3)Zn10—O10ii1.961 (3)
Zn6—O5v1.916 (8)
O1i—Zn1—O1ii113.70 (19)O5viii—Zn8—O5xvi7.6 (3)
O1i—Zn1—O3iii103.2 (2)O5viii—Zn8—O5xvii95.0 (4)
O1i—Zn1—O4iv118.09 (18)O5viii—Zn8—O5xviii80.7 (3)
O1ii—Zn1—O1i113.70 (19)O5viii—Zn8—O5xix154.2 (3)
O1ii—Zn1—O3iii103.2 (2)O5viii—Zn8—O798.6 (3)
O1ii—Zn1—O4iv118.09 (18)O5ix—Zn8—O5viii87.4 (5)
O3iii—Zn1—O4iv95.8 (3)O5ix—Zn8—O5i150.0 (4)
O3v—Zn2—O6vi116.95 (16)O5ix—Zn8—O5ii87.4 (3)
O3v—Zn2—O6vii116.95 (16)O5ix—Zn8—O5xvi79.8 (5)
O3v—Zn2—O10102.6 (2)O5ix—Zn8—O5xvii7.6 (3)
O6vi—Zn2—O6vii113.8 (2)O5ix—Zn8—O5xviii150.4 (4)
O6vi—Zn2—O10101.41 (19)O5ix—Zn8—O5xix80.9 (3)
O6vii—Zn2—O6vi113.8 (2)O5ix—Zn8—O799.8 (4)
O6vii—Zn2—O10101.41 (19)O5i—Zn8—O5viii74.0 (3)
O2viii—Zn3—O2ix109.5 (2)O5i—Zn8—O5ix150.0 (4)
O2viii—Zn3—O10111.02 (11)O5i—Zn8—O5ii98.4 (5)
O2viii—Zn3—O10v111.02 (11)O5i—Zn8—O5xvi80.9 (3)
O2ix—Zn3—O2viii109.5 (2)O5i—Zn8—O5xvii154.2 (3)
O2ix—Zn3—O10111.02 (11)O5i—Zn8—O5xviii7.5 (3)
O2ix—Zn3—O10v111.02 (11)O5i—Zn8—O5xix105.9 (5)
O10—Zn3—O10v103.2 (2)O5i—Zn8—O7106.0 (3)
O10v—Zn3—O10103.2 (2)O5ii—Zn8—O5viii152.7 (3)
O1x—Ga4—O4i92.3 (3)O5ii—Zn8—O5ix87.4 (3)
O1x—Ga4—O4ii92.3 (3)O5ii—Zn8—O5i98.4 (5)
O1x—Ga4—O6177.9 (2)O5ii—Zn8—O5xvi150.4 (4)
O1x—Ga4—O9x93.2 (2)O5ii—Zn8—O5xvii80.7 (3)
O4i—Ga4—O4ii117.3 (3)O5ii—Zn8—O5xviii90.9 (5)
O4i—Ga4—O688.8 (3)O5ii—Zn8—O5xix7.5 (3)
O4i—Ga4—O9x121.06 (18)O5ii—Zn8—O7108.7 (4)
O4ii—Ga4—O4i117.3 (3)O5xvi—Zn8—O5viii7.6 (3)
O4ii—Ga4—O688.8 (3)O5xvi—Zn8—O5ix79.8 (5)
O4ii—Ga4—O9x121.06 (18)O5xvi—Zn8—O5i80.9 (3)
O6—Ga4—O9x84.6 (2)O5xvi—Zn8—O5ii150.4 (4)
O1—Zn5—O5v103.1 (3)O5xvi—Zn8—O5xvii87.4 (5)
O1—Zn5—O5xi103.1 (3)O5xvi—Zn8—O5xviii87.4 (3)
O1—Zn5—O8vi112.87 (18)O5xvi—Zn8—O5xix150.0 (4)
O1—Zn5—O8vii112.87 (18)O5xvi—Zn8—O799.8 (4)
O5v—Zn5—O5xi13.0 (4)O5xvii—Zn8—O5viii95.0 (4)
O5v—Zn5—O8vi113.7 (3)O5xvii—Zn8—O5ix7.6 (3)
O5v—Zn5—O8vii102.5 (3)O5xvii—Zn8—O5i154.2 (3)
O5xi—Zn5—O5v13.0 (4)O5xvii—Zn8—O5ii80.7 (3)
O5xi—Zn5—O8vi102.5 (3)O5xvii—Zn8—O5xvi87.4 (5)
O5xi—Zn5—O8vii113.7 (3)O5xvii—Zn8—O5xviii152.7 (3)
O8vi—Zn5—O8vii111.17 (18)O5xvii—Zn8—O5xix74.0 (3)
O8vii—Zn5—O8vi111.17 (18)O5xvii—Zn8—O798.6 (3)
O2xii—Zn6—O3xiii106.02 (18)O5xviii—Zn8—O5viii80.7 (3)
O2xii—Zn6—O3xiv106.02 (18)O5xviii—Zn8—O5ix150.4 (4)
O2xii—Zn6—O5v115.4 (3)O5xviii—Zn8—O5i7.5 (3)
O2xii—Zn6—O5xi115.4 (3)O5xviii—Zn8—O5ii90.9 (5)
O3xiii—Zn6—O3xiv109.84 (19)O5xviii—Zn8—O5xvi87.4 (3)
O3xiii—Zn6—O5v115.1 (3)O5xviii—Zn8—O5xvii152.7 (3)
O3xiii—Zn6—O5xi104.0 (3)O5xviii—Zn8—O5xix98.4 (5)
O3xiv—Zn6—O3xiii109.84 (19)O5xviii—Zn8—O7108.7 (4)
O3xiv—Zn6—O5v104.0 (3)O5xix—Zn8—O5viii154.2 (3)
O3xiv—Zn6—O5xi115.1 (3)O5xix—Zn8—O5ix80.9 (3)
O5v—Zn6—O5xi12.8 (4)O5xix—Zn8—O5i105.9 (5)
O5xi—Zn6—O5v12.8 (4)O5xix—Zn8—O5ii7.5 (3)
O5—Zn7—O5v108.4 (4)O5xix—Zn8—O5xvi150.0 (4)
O5—Zn7—O5xv13.8 (5)O5xix—Zn8—O5xvii74.0 (3)
O5—Zn7—O5xi110.2 (4)O5xix—Zn8—O5xviii98.4 (5)
O5—Zn7—O7viii116.4 (3)O5xix—Zn8—O7106.0 (3)
O5—Zn7—O7ix104.7 (3)O6—Ga9—O897.7 (2)
O5v—Zn7—O5108.4 (4)O6—Ga9—O9x82.6 (2)
O5v—Zn7—O5xv110.2 (4)O6—Ga9—O9i120.11 (14)
O5v—Zn7—O5xi13.8 (5)O6—Ga9—O9ii120.11 (14)
O5v—Zn7—O7viii116.4 (3)O8—Ga9—O9x179.8 (2)
O5v—Zn7—O7ix104.7 (3)O8—Ga9—O9i96.7 (2)
O5xv—Zn7—O513.8 (5)O8—Ga9—O9ii96.7 (2)
O5xv—Zn7—O5v110.2 (4)O9x—Ga9—O9i83.2 (2)
O5xv—Zn7—O5xi108.4 (4)O9x—Ga9—O9ii83.2 (2)
O5xv—Zn7—O7viii104.7 (3)O9i—Ga9—O9x83.2 (2)
O5xv—Zn7—O7ix116.4 (3)O9i—Ga9—O9ii115.4 (2)
O5xi—Zn7—O5110.2 (4)O9ii—Ga9—O9x83.2 (2)
O5xi—Zn7—O5v13.8 (5)O9ii—Ga9—O9i115.4 (2)
O5xi—Zn7—O5xv108.4 (4)O7—Zn10—O8104.6 (3)
O5xi—Zn7—O7viii104.7 (3)O7—Zn10—O10i107.69 (18)
O5xi—Zn7—O7ix116.4 (3)O7—Zn10—O10ii107.69 (18)
O7viii—Zn7—O7ix104.6 (3)O8—Zn10—O10i112.30 (16)
O7ix—Zn7—O7viii104.6 (3)O8—Zn10—O10ii112.30 (16)
O5viii—Zn8—O5ix87.4 (5)O10i—Zn10—O10ii111.76 (17)
O5viii—Zn8—O5i74.0 (3)O10ii—Zn10—O10i111.76 (17)
O5viii—Zn8—O5ii152.7 (3)
Symmetry codes: (i) x1/2, y+1/2, z1/2; (ii) x+1/2, y+1/2, z1/2; (iii) x, y, z+1; (iv) x, y, z1/2; (v) x, y, z+3/2; (vi) x1/2, y+1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x1/2, y+1/2, z+1; (ix) x+1/2, y+1/2, z+1; (x) x, y, z+1/2; (xi) x, y, z+3/2; (xii) x, y+1, z+1; (xiii) x1/2, y+1/2, z+3/2; (xiv) x+1/2, y+1/2, z+3/2; (xv) x, y, z; (xvi) x1/2, y+1/2, z+1; (xvii) x+1/2, y+1/2, z+1; (xviii) x1/2, y+1/2, z1/2; (xix) x+1/2, y+1/2, z1/2.

Experimental details

Crystal data
Chemical formulaGa2O9Zn6
Mr675.7
Crystal system, space groupOrthorhombic, Cmcm
Temperature (K)298
a, b, c (Å)3.2465 (9), 19.640 (5), 24.783 (6)
V3)1580.2 (7)
Z8
Radiation typeMo Kα
µ (mm1)24.63
Crystal size (mm)0.12 × 0.06 × 0.02
Data collection
DiffractometerRigaku AFC-7R
diffractometer
Absorption correctionψ scan
Absorption correction given as ψ scan
Tmin, Tmax0.18, 0.61
No. of measured, independent and
observed [I > 2σ(I)] reflections
7287, 3699, 1349
Rint0.122
(sin θ/λ)max1)0.995
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.045, 0.101, 1.05
No. of reflections3699
No. of parameters113
No. of restraints?
Δρmax, Δρmin (e Å3)2.32, 1.93

Computer programs: (Jana2000; Petricek and Dusek, 2000).

Selected bond lengths (Å) top
Zn1—O1i1.939 (3)Zn6—O5xi1.916 (8)
Zn1—O1ii1.939 (3)Zn7—O51.780 (8)
Zn1—O3iii2.068 (6)Zn7—O5v1.780 (8)
Zn1—O4iv1.901 (7)Zn7—O5xv1.780 (8)
Zn2—O3v1.951 (5)Zn7—O5xi1.780 (8)
Zn2—O6vi1.938 (3)Zn7—O7viii2.051 (5)
Zn2—O6vii1.938 (3)Zn7—O7ix2.051 (5)
Zn2—O102.032 (5)Zn8—O5viii2.493 (11)
Zn3—O2viii1.988 (4)Zn8—O5ix2.196 (12)
Zn3—O2ix1.988 (4)Zn8—O5i2.302 (11)
Zn3—O101.991 (5)Zn8—O5ii1.977 (11)
Zn3—O10v1.991 (5)Zn8—O5xvi2.196 (12)
Ga4—O1x2.131 (6)Zn8—O5xvii2.493 (11)
Ga4—O4i1.901 (4)Zn8—O5xviii1.977 (11)
Ga4—O4ii1.901 (4)Zn8—O5xix2.302 (11)
Ga4—O62.226 (6)Zn8—O71.761 (9)
Ga4—O9x1.915 (5)Ga9—O61.930 (6)
Zn5—O11.930 (6)Ga9—O82.030 (6)
Zn5—O5v1.898 (8)Ga9—O9x2.290 (6)
Zn5—O5xi1.898 (8)Ga9—O9i1.921 (3)
Zn5—O8vi1.968 (3)Ga9—O9ii1.921 (3)
Zn5—O8vii1.968 (3)Zn10—O71.942 (5)
Zn6—O2xii1.985 (4)Zn10—O81.964 (6)
Zn6—O3xiii1.984 (3)Zn10—O10i1.961 (3)
Zn6—O3xiv1.984 (3)Zn10—O10ii1.961 (3)
Zn6—O5v1.916 (8)
Symmetry codes: (i) x1/2, y+1/2, z1/2; (ii) x+1/2, y+1/2, z1/2; (iii) x, y, z+1; (iv) x, y, z1/2; (v) x, y, z+3/2; (vi) x1/2, y+1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x1/2, y+1/2, z+1; (ix) x+1/2, y+1/2, z+1; (x) x, y, z+1/2; (xi) x, y, z+3/2; (xii) x, y+1, z+1; (xiii) x1/2, y+1/2, z+3/2; (xiv) x+1/2, y+1/2, z+3/2; (xv) x, y, z; (xvi) x1/2, y+1/2, z+1; (xvii) x+1/2, y+1/2, z+1; (xviii) x1/2, y+1/2, z1/2; (xix) x+1/2, y+1/2, z1/2.
 

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