The material described by CaNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Ni(1) atoms to form distorted corner-sharing OCa2Ni2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_CaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.410
_cell_length_c   7.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.311
_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
  Ca  Ca0  1  0.990  0.548  0.750  1.0
  Ca  Ca1  1  0.490  0.952  0.250  1.0
  Ca  Ca2  1  0.510  0.048  0.750  1.0
  Ca  Ca3  1  0.010  0.452  0.250  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.919  0.020  0.250  1.0
  O  O9  1  0.419  0.480  0.750  1.0
  O  O10  1  0.581  0.520  0.250  1.0
  O  O11  1  0.081  0.980  0.750  1.0
  O  O12  1  0.705  0.792  0.959  1.0
  O  O13  1  0.205  0.708  0.041  1.0
  O  O14  1  0.795  0.292  0.541  1.0
  O  O15  1  0.295  0.208  0.459  1.0
  O  O16  1  0.705  0.792  0.541  1.0
  O  O17  1  0.205  0.708  0.459  1.0
  O  O18  1  0.295  0.208  0.041  1.0
  O  O19  1  0.795  0.292  0.959  1.0
[/CIF]
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The material described by CaNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Ni(1) atoms to form distorted corner-sharing OCa2Ni2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_CaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.410
_cell_length_c   7.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.311
_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
  Ca  Ca0  1  0.990  0.548  0.750  1.0
  Ca  Ca1  1  0.490  0.952  0.250  1.0
  Ca  Ca2  1  0.510  0.048  0.750  1.0
  Ca  Ca3  1  0.010  0.452  0.250  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.919  0.020  0.250  1.0
  O  O9  1  0.419  0.480  0.750  1.0
  O  O10  1  0.581  0.520  0.250  1.0
  O  O11  1  0.081  0.980  0.750  1.0
  O  O12  1  0.705  0.792  0.959  1.0
  O  O13  1  0.205  0.708  0.041  1.0
  O  O14  1  0.795  0.292  0.541  1.0
  O  O15  1  0.295  0.208  0.459  1.0
  O  O16  1  0.705  0.792  0.541  1.0
  O  O17  1  0.205  0.708  0.459  1.0
  O  O18  1  0.295  0.208  0.041  1.0
  O  O19  1  0.795  0.292  0.959  1.0
[/CIF]
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