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Single crystals of cobalt digallium tetra­oxide, CoGa2O4, have been grown by cooling slowly a 1:1 mixture of CoO and Ga2O3 from 1473 K to room temperature under the presence of a PbF2 flux. The compound crystallizes with the cubic spinel structure (space group Fd\overline{3}m). The occupancy refinement based on single-crystal X-ray diffraction data shows CoGa2O4 to be a largely normal spinel with an inversion parameter of 0.575 (4), resulting in a structural formula of IV(Co0.425Ga0.575)VI[Co0.575Ga1.425]O4, where IV() and VI[] represent the tetra­hedral and the octa­hedral sites, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806011044/wm2007sup1.cif
Contains datablocks General, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806011044/wm2007Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma]() = 0.000 Å
  • Disorder in main residue
  • R factor = 0.017
  • wR factor = 0.023
  • Data-to-parameter ratio = 23.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT301_ALERT_3_B Main Residue Disorder ......................... 39.00 Perc.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT128_ALERT_4_C Non-standard setting of Space group .... Fd-3m PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO1/GA1 CO1/GA1O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO1/GA1 CO1/GA1O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO1/GA1 CO1/GA1O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO1/GA1 CO1/GA1O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 O CO1/GA1O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 O CO1/GA1O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 O CO1/GA1O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 O CO1/GA1O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 O CO1/GA1O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 O CO1/GA1O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 O CO2/GA2O PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 CO1/GA1O CO/GA2 PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 CO1/GA1O CO/GA2 PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO1/GA1 CO1/GA1O CO/GA2 PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O CO/GA2 PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O CO/GA2 PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... CO2/GA2 CO2/GA2O CO/GA2
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 60.00 From the CIF: _reflns_number_total 248 Count of symmetry unique reflns 0 Completeness (_total/calc) Infinity % TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 248 Fraction of Friedel pairs measured Infinity Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 8 ALERT level B = Potentially serious problem 40 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 39 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: WinAFC (Rigaku Corporation, 1999); cell refinement: WinAFC; data reduction: RADY (Sasaki, 1987); program(s) used to solve structure: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to refine structure: RADY; molecular graphics: ATOMS (Dowty, 2000); software used to prepare material for publication: TEXSAN.

cobalt digallium tetraoxide top
Crystal data top
CoGa2O4Dx = 6.034 Mg m3
Mr = 262.37Mo Kα radiation, λ = 0.71069 Å
Cubic, Fd3mCell parameters from 38 reflections
Hall symbol: -F 4vw 2vw 3θ = 20.0–24.7°
a = 8.3281 (3) ŵ = 24.01 mm1
V = 577.61 (4) Å3T = 296 K
Z = 8Prism, dark blue
F(000) = 9680.13 × 0.11 × 0.09 mm
Data collection top
Rigaku AFC-7R
diffractometer
Rint = 0.023
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North et al., 1968)
h = 020
Tmin = 0.060, Tmax = 0.115k = 020
613 measured reflectionsl = 020
248 independent reflections3 standard reflections every 100 reflections
215 reflections with F > 3σ(F) intensity decay: 1.0%
Refinement top
Refinement on F w = 1/σ2(F)
R[F2 > 2σ(F2)] = 0.017(Δ/σ)max = 0.00008
wR(F2) = 0.023Δρmax = 0.84 e Å3
S = 1.72Δρmin = 0.43 e Å3
215 reflectionsExtinction correction: isotropic Type I (Becker & Coppens, 1974a,b)
9 parametersExtinction coefficient: 3.06 (6)×10-4
Special details top

Refinement. Refinement using reflections with F > 3.0 σ(F). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F > 3.0 σ(F) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.12500.12500.12500.00373 (1)0.425
Ga10.12500.12500.12500.003730.575 (4)
Co20.50000.50000.50000.00353 (1)0.288
Ga20.50000.50000.50000.003530.712
O0.25842 (19)0.258420.258420.00760 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.00373 (12)0.003730.003730.000000.000000.00000
Ga10.003730.003730.003730.000000.000000.00000
Co20.00353 (9)0.003530.003530.00040 (7)0.000400.00040
Ga20.003530.003530.003530.000400.000400.00040
O0.0076 (3)0.00760.00760.0002 (4)0.00020.0002
Geometric parameters (Å, º) top
Co1/Ga1—O1.9245 (16)Co2/Ga2—Oix2.0144 (16)
Co1/Ga1—Oi1.9245 (16)O—Oii3.143 (3)
Co1/Ga1—Oii1.9245 (16)O—Oiii3.143 (3)
Co1/Ga1—Oiii1.9245 (16)O—Oix2.746 (3)
Co2/Ga2—Oiv2.0144 (16)O—Oviii2.746 (3)
Co2/Ga2—Ov2.0144 (16)O—Ox2.9478 (16)
Co2/Ga2—Ovi2.0144 (16)O—Oxi2.9478 (16)
Co2/Ga2—Ovii2.0144 (16)O—Oxii2.9478 (16)
Co2/Ga2—Oviii2.0144 (16)O—Oxiii2.9478 (16)
O—Co1/Ga1—Oi109.47 (10)Oviii—Co2/Ga2—Oiv94.06 (9)
O—Co1/Ga1—Oii109.47 (10)Ovii—Co2/Ga2—Ovi94.06 (7)
O—Co1/Ga1—Oiii109.47 (10)Ovii—Co2/Ga2—Ov94.06 (9)
Oii—Co1/Ga1—Oi109.47 (10)Ovii—Co2/Ga2—Oiv180.00
Oiii—Co1/Ga1—Oi109.47 (10)Ovi—Co2/Ga2—Ov85.94 (7)
Oiii—Co1/Ga1—Oii109.47 (10)Ovi—Co2/Ga2—Oiv85.94 (7)
Oix—Co2/Ga2—Oviii85.94 (7)Ov—Co2/Ga2—Oiv85.94 (7)
Oix—Co2/Ga2—Ovii85.94 (7)Co1/Ga1—O—Co/Ga2xiv122.44 (8)
Oix—Co2/Ga2—Ovi179.97Co1/Ga1—O—Co/Ga2xv122.44 (8)
Oix—Co2/Ga2—Ov94.06 (7)Co1/Ga1—O—Co/Ga2xvi122.44 (8)
Oix—Co2/Ga2—Oiv94.06 (7)Co2/Ga2xiv—O—Co/Ga2xv93.92 (7)
Oviii—Co2/Ga2—Ovii85.94 (7)Co2/Ga2xiv—O—Co/Ga2xvi93.92 (7)
Oviii—Co2/Ga2—Ovi94.06 (7)Co2/Ga2xv—O—Co/Ga2xvi93.92 (7)
Oviii—Co2/Ga2—Ov179.97
Symmetry codes: (i) x, y+1/4, z+1/4; (ii) x+1/4, y, z+1/4; (iii) x+1/4, y+1/4, z; (iv) x+1, y+1/4, z+1/4; (v) x+1/4, y+1, z+1/4; (vi) x+1/4, y+1/4, z+1; (vii) x, y+3/4, z+3/4; (viii) x+3/4, y, z+3/4; (ix) x+3/4, y+3/4, z; (x) x1/4, y+1/4, z+1/2; (xi) x+1/4, y1/4, z+1/2; (xii) x+1/4, y+1/2, z1/4; (xiii) x1/4, y+1/2, z+1/4; (xiv) x1/4, y1/4, z+1; (xv) x1/4, y+1, z1/4; (xvi) x+1, y1/4, z1/4.
 

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