The structure described by LaCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CrO6 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 5-coordinate geometry to three equivalent La(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_LaCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.506
_cell_length_b   5.520
_cell_length_c   7.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.618
_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
  La  La0  1  0.029  0.994  0.250  1.0
  La  La1  1  0.529  0.506  0.250  1.0
  La  La2  1  0.471  0.494  0.750  1.0
  La  La3  1  0.971  0.006  0.750  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  0.000  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.718  0.282  0.539  1.0
  O  O9  1  0.218  0.218  0.961  1.0
  O  O10  1  0.782  0.782  0.461  1.0
  O  O11  1  0.282  0.718  0.039  1.0
  O  O12  1  0.282  0.718  0.461  1.0
  O  O13  1  0.782  0.782  0.039  1.0
  O  O14  1  0.218  0.218  0.539  1.0
  O  O15  1  0.718  0.282  0.961  1.0
  O  O16  1  0.512  0.928  0.750  1.0
  O  O17  1  0.012  0.572  0.750  1.0
  O  O18  1  0.988  0.428  0.250  1.0
  O  O19  1  0.488  0.072  0.250  1.0
[/CIF]
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The structure described by LaCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CrO6 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 5-coordinate geometry to three equivalent La(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_LaCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.506
_cell_length_b   5.520
_cell_length_c   7.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.618
_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
  La  La0  1  0.029  0.994  0.250  1.0
  La  La1  1  0.529  0.506  0.250  1.0
  La  La2  1  0.471  0.494  0.750  1.0
  La  La3  1  0.971  0.006  0.750  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  0.000  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.718  0.282  0.539  1.0
  O  O9  1  0.218  0.218  0.961  1.0
  O  O10  1  0.782  0.782  0.461  1.0
  O  O11  1  0.282  0.718  0.039  1.0
  O  O12  1  0.282  0.718  0.461  1.0
  O  O13  1  0.782  0.782  0.039  1.0
  O  O14  1  0.218  0.218  0.539  1.0
  O  O15  1  0.718  0.282  0.961  1.0
  O  O16  1  0.512  0.928  0.750  1.0
  O  O17  1  0.012  0.572  0.750  1.0
  O  O18  1  0.988  0.428  0.250  1.0
  O  O19  1  0.488  0.072  0.250  1.0
[/CIF]
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