The compound described by SrZrO3 crystallizes in the tetragonal P4/mbm space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Zr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_SrZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.783
_cell_length_b   5.783
_cell_length_c   4.185
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.964
_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
  Sr  Sr0  1  0.000  0.500  0.000  1.0
  Sr  Sr1  1  0.500  0.000  0.000  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.804  0.696  0.500  1.0
  O  O7  1  0.196  0.304  0.500  1.0
  O  O8  1  0.304  0.804  0.500  1.0
  O  O9  1  0.696  0.196  0.500  1.0
[/CIF]
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The compound described by SrZrO3 crystallizes in the tetragonal P4/mbm space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Zr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_SrZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.783
_cell_length_b   5.783
_cell_length_c   4.185
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.964
_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
  Sr  Sr0  1  0.000  0.500  0.000  1.0
  Sr  Sr1  1  0.500  0.000  0.000  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.804  0.696  0.500  1.0
  O  O7  1  0.196  0.304  0.500  1.0
  O  O8  1  0.304  0.804  0.500  1.0
  O  O9  1  0.696  0.196  0.500  1.0
[/CIF]
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