The crystal structure described by TiCrO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 28°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.560
_cell_length_b   5.560
_cell_length_c   5.560
_cell_angle_alpha   140.621
_cell_angle_beta   140.621
_cell_angle_gamma   56.912
_symmetry_Int_Tables_number   1
_cell_volume   68.615
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.750  0.250  0.500  1.0
  Cr  Cr1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.961  0.461  0.500  1.0
  O  O3  1  0.798  0.798  0.000  1.0
  O  O4  1  0.539  0.039  0.500  1.0
  O  O5  1  0.202  0.202  0.000  1.0
[/CIF]
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The crystal structure described by TiCrO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 28°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.560
_cell_length_b   5.560
_cell_length_c   5.560
_cell_angle_alpha   140.621
_cell_angle_beta   140.621
_cell_angle_gamma   56.912
_symmetry_Int_Tables_number   1
_cell_volume   68.615
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.750  0.250  0.500  1.0
  Cr  Cr1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.961  0.461  0.500  1.0
  O  O3  1  0.798  0.798  0.000  1.0
  O  O4  1  0.539  0.039  0.500  1.0
  O  O5  1  0.202  0.202  0.000  1.0
[/CIF]
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