The crystal structure described by CrTaO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md space group. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_TaCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.548
_cell_length_b   5.548
_cell_length_c   5.548
_cell_angle_alpha   72.837
_cell_angle_beta   107.163
_cell_angle_gamma   65.805
_symmetry_Int_Tables_number   1
_cell_volume   130.786
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ta  Ta0  1  0.260  0.240  0.500  1.0
  Ta  Ta1  1  0.010  0.990  0.000  1.0
  Cr  Cr2  1  0.750  0.750  0.500  1.0
  Cr  Cr3  1  0.500  0.500  1.000  1.0
  O  O4  1  0.554  0.250  0.804  1.0
  O  O5  1  0.046  0.755  0.801  1.0
  O  O6  1  1.000  0.305  0.696  1.0
  O  O7  1  0.495  0.806  0.699  1.0
  O  O8  1  1.000  0.696  0.304  1.0
  O  O9  1  0.495  0.204  0.301  1.0
  O  O10  1  0.945  0.250  0.196  1.0
  O  O11  1  0.444  0.755  0.199  1.0
[/CIF]
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The crystal structure described by CrTaO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md space group. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_TaCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.548
_cell_length_b   5.548
_cell_length_c   5.548
_cell_angle_alpha   72.837
_cell_angle_beta   107.163
_cell_angle_gamma   65.805
_symmetry_Int_Tables_number   1
_cell_volume   130.786
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ta  Ta0  1  0.260  0.240  0.500  1.0
  Ta  Ta1  1  0.010  0.990  0.000  1.0
  Cr  Cr2  1  0.750  0.750  0.500  1.0
  Cr  Cr3  1  0.500  0.500  1.000  1.0
  O  O4  1  0.554  0.250  0.804  1.0
  O  O5  1  0.046  0.755  0.801  1.0
  O  O6  1  1.000  0.305  0.696  1.0
  O  O7  1  0.495  0.806  0.699  1.0
  O  O8  1  1.000  0.696  0.304  1.0
  O  O9  1  0.495  0.204  0.301  1.0
  O  O10  1  0.945  0.250  0.196  1.0
  O  O11  1  0.444  0.755  0.199  1.0
[/CIF]
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