The material described by CaZrO3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(8) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. In the second Zr site, Zr(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(2) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(2) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Ca(1) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one Zr(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(2), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_CaZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.729
_cell_length_b   5.762
_cell_length_c   5.762
_cell_angle_alpha   60.799
_cell_angle_beta   60.194
_cell_angle_gamma   60.194
_symmetry_Int_Tables_number   1
_cell_volume   135.696
_cell_formula_units_Z   2
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  0.219  0.755  0.255  1.0
  Ca  Ca1  1  0.771  0.255  0.755  1.0
  O  O2  1  0.809  0.191  0.191  1.0
  O  O3  1  0.177  0.823  0.823  1.0
  O  O4  1  0.177  0.323  0.323  1.0
  O  O5  1  0.809  0.691  0.691  1.0
  O  O6  1  0.625  0.756  0.256  1.0
  O  O7  1  0.362  0.256  0.756  1.0
  Zr  Zr8  1  0.995  0.505  0.005  1.0
  Zr  Zr9  1  0.494  0.005  0.505  1.0
[/CIF]
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The material described by CaZrO3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(8) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. In the second Zr site, Zr(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(2) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(2) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Ca(1) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one Zr(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(2), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_CaZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.729
_cell_length_b   5.762
_cell_length_c   5.762
_cell_angle_alpha   60.799
_cell_angle_beta   60.194
_cell_angle_gamma   60.194
_symmetry_Int_Tables_number   1
_cell_volume   135.696
_cell_formula_units_Z   2
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  0.219  0.755  0.255  1.0
  Ca  Ca1  1  0.771  0.255  0.755  1.0
  O  O2  1  0.809  0.191  0.191  1.0
  O  O3  1  0.177  0.823  0.823  1.0
  O  O4  1  0.177  0.323  0.323  1.0
  O  O5  1  0.809  0.691  0.691  1.0
  O  O6  1  0.625  0.756  0.256  1.0
  O  O7  1  0.362  0.256  0.756  1.0
  Zr  Zr8  1  0.995  0.505  0.005  1.0
  Zr  Zr9  1  0.494  0.005  0.505  1.0
[/CIF]
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