The crystal structure described by SrZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(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 are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Zr(1) atoms. 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   5.795
_cell_length_b   5.844
_cell_length_c   8.215
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   278.220
_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
  Sr  Sr0  1  0.007  0.531  0.250  1.0
  Sr  Sr1  1  0.507  0.969  0.750  1.0
  Sr  Sr2  1  0.493  0.031  0.250  1.0
  Sr  Sr3  1  0.993  0.469  0.750  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.000  1.0
  Zr  Zr6  1  0.500  0.500  0.500  1.0
  Zr  Zr7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.214  0.285  0.461  1.0
  O  O9  1  0.714  0.215  0.539  1.0
  O  O10  1  0.286  0.785  0.039  1.0
  O  O11  1  0.786  0.715  0.961  1.0
  O  O12  1  0.786  0.715  0.539  1.0
  O  O13  1  0.286  0.785  0.461  1.0
  O  O14  1  0.714  0.215  0.961  1.0
  O  O15  1  0.214  0.285  0.039  1.0
  O  O16  1  0.926  0.981  0.250  1.0
  O  O17  1  0.426  0.519  0.750  1.0
  O  O18  1  0.574  0.481  0.250  1.0
  O  O19  1  0.074  0.019  0.750  1.0
[/CIF]
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The crystal structure described by SrZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(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 are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Zr(1) atoms. 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   5.795
_cell_length_b   5.844
_cell_length_c   8.215
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   278.220
_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
  Sr  Sr0  1  0.007  0.531  0.250  1.0
  Sr  Sr1  1  0.507  0.969  0.750  1.0
  Sr  Sr2  1  0.493  0.031  0.250  1.0
  Sr  Sr3  1  0.993  0.469  0.750  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.000  1.0
  Zr  Zr6  1  0.500  0.500  0.500  1.0
  Zr  Zr7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.214  0.285  0.461  1.0
  O  O9  1  0.714  0.215  0.539  1.0
  O  O10  1  0.286  0.785  0.039  1.0
  O  O11  1  0.786  0.715  0.961  1.0
  O  O12  1  0.786  0.715  0.539  1.0
  O  O13  1  0.286  0.785  0.461  1.0
  O  O14  1  0.714  0.215  0.961  1.0
  O  O15  1  0.214  0.285  0.039  1.0
  O  O16  1  0.926  0.981  0.250  1.0
  O  O17  1  0.426  0.519  0.750  1.0
  O  O18  1  0.574  0.481  0.250  1.0
  O  O19  1  0.074  0.019  0.750  1.0
[/CIF]
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