The structure described by CaZrO3 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(2) and six equivalent O(1) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. is represented by the CIF card [CIF]
data_CaZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.585
_cell_length_b   5.778
_cell_length_c   8.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.727
_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  0.014  0.948  0.250  1.0
  Ca  Ca1  1  0.514  0.552  0.750  1.0
  Ca  Ca2  1  0.486  0.448  0.250  1.0
  Ca  Ca3  1  0.986  0.052  0.750  1.0
  Zr  Zr4  1  0.000  0.500  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.000  1.0
  Zr  Zr6  1  0.500  0.000  0.500  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.302  0.700  0.443  1.0
  O  O9  1  0.802  0.800  0.557  1.0
  O  O10  1  0.198  0.200  0.057  1.0
  O  O11  1  0.698  0.300  0.943  1.0
  O  O12  1  0.698  0.300  0.557  1.0
  O  O13  1  0.198  0.200  0.443  1.0
  O  O14  1  0.802  0.800  0.943  1.0
  O  O15  1  0.302  0.700  0.057  1.0
  O  O16  1  0.607  0.042  0.250  1.0
  O  O17  1  0.107  0.458  0.750  1.0
  O  O18  1  0.893  0.542  0.250  1.0
  O  O19  1  0.393  0.958  0.750  1.0
[/CIF]
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The structure described by CaZrO3 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(2) and six equivalent O(1) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. is represented by the CIF card [CIF]
data_CaZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.585
_cell_length_b   5.778
_cell_length_c   8.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.727
_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  0.014  0.948  0.250  1.0
  Ca  Ca1  1  0.514  0.552  0.750  1.0
  Ca  Ca2  1  0.486  0.448  0.250  1.0
  Ca  Ca3  1  0.986  0.052  0.750  1.0
  Zr  Zr4  1  0.000  0.500  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.000  1.0
  Zr  Zr6  1  0.500  0.000  0.500  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.302  0.700  0.443  1.0
  O  O9  1  0.802  0.800  0.557  1.0
  O  O10  1  0.198  0.200  0.057  1.0
  O  O11  1  0.698  0.300  0.943  1.0
  O  O12  1  0.698  0.300  0.557  1.0
  O  O13  1  0.198  0.200  0.443  1.0
  O  O14  1  0.802  0.800  0.943  1.0
  O  O15  1  0.302  0.700  0.057  1.0
  O  O16  1  0.607  0.042  0.250  1.0
  O  O17  1  0.107  0.458  0.750  1.0
  O  O18  1  0.893  0.542  0.250  1.0
  O  O19  1  0.393  0.958  0.750  1.0
[/CIF]
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