The structure described by CrTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. Cr(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Cr(1) atoms to form corner-sharing OTi2Cr2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_TiCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.118
_cell_length_b   5.393
_cell_length_c   7.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.170
_cell_formula_units_Z   4
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  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Cr  Cr4  1  0.511  0.922  0.750  1.0
  Cr  Cr5  1  0.989  0.422  0.750  1.0
  Cr  Cr6  1  0.011  0.578  0.250  1.0
  Cr  Cr7  1  0.489  0.078  0.250  1.0
  O  O8  1  0.632  0.446  0.250  1.0
  O  O9  1  0.697  0.205  0.570  1.0
  O  O10  1  0.697  0.205  0.930  1.0
  O  O11  1  0.803  0.705  0.570  1.0
  O  O12  1  0.803  0.705  0.930  1.0
  O  O13  1  0.868  0.946  0.250  1.0
  O  O14  1  0.132  0.054  0.750  1.0
  O  O15  1  0.197  0.295  0.070  1.0
  O  O16  1  0.197  0.295  0.430  1.0
  O  O17  1  0.303  0.795  0.070  1.0
  O  O18  1  0.303  0.795  0.430  1.0
  O  O19  1  0.368  0.554  0.750  1.0
[/CIF]
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The structure described by CrTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. Cr(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Cr(1) atoms to form corner-sharing OTi2Cr2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_TiCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.118
_cell_length_b   5.393
_cell_length_c   7.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.170
_cell_formula_units_Z   4
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  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Cr  Cr4  1  0.511  0.922  0.750  1.0
  Cr  Cr5  1  0.989  0.422  0.750  1.0
  Cr  Cr6  1  0.011  0.578  0.250  1.0
  Cr  Cr7  1  0.489  0.078  0.250  1.0
  O  O8  1  0.632  0.446  0.250  1.0
  O  O9  1  0.697  0.205  0.570  1.0
  O  O10  1  0.697  0.205  0.930  1.0
  O  O11  1  0.803  0.705  0.570  1.0
  O  O12  1  0.803  0.705  0.930  1.0
  O  O13  1  0.868  0.946  0.250  1.0
  O  O14  1  0.132  0.054  0.750  1.0
  O  O15  1  0.197  0.295  0.070  1.0
  O  O16  1  0.197  0.295  0.430  1.0
  O  O17  1  0.303  0.795  0.070  1.0
  O  O18  1  0.303  0.795  0.430  1.0
  O  O19  1  0.368  0.554  0.750  1.0
[/CIF]
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