The structure described by SrZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(2) 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   5.815
_cell_length_b   5.815
_cell_length_c   8.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.630
_symmetry_Int_Tables_number   1
_cell_volume   279.027
_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  0.988  0.012  0.750  1.0
  Sr  Sr1  1  0.012  0.988  0.250  1.0
  Sr  Sr2  1  0.494  0.506  0.750  1.0
  Sr  Sr3  1  0.506  0.494  0.250  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.000  0.500  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.959  0.451  0.750  1.0
  O  O9  1  0.041  0.549  0.250  1.0
  O  O10  1  0.451  0.959  0.250  1.0
  O  O11  1  0.549  0.041  0.750  1.0
  O  O12  1  0.211  0.789  0.543  1.0
  O  O13  1  0.789  0.211  0.043  1.0
  O  O14  1  0.789  0.211  0.457  1.0
  O  O15  1  0.211  0.789  0.957  1.0
  O  O16  1  0.292  0.292  0.000  1.0
  O  O17  1  0.708  0.708  0.500  1.0
  O  O18  1  0.708  0.708  0.000  1.0
  O  O19  1  0.292  0.292  0.500  1.0
[/CIF]
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The structure described by SrZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(2) 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   5.815
_cell_length_b   5.815
_cell_length_c   8.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.630
_symmetry_Int_Tables_number   1
_cell_volume   279.027
_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  0.988  0.012  0.750  1.0
  Sr  Sr1  1  0.012  0.988  0.250  1.0
  Sr  Sr2  1  0.494  0.506  0.750  1.0
  Sr  Sr3  1  0.506  0.494  0.250  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.000  0.500  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.959  0.451  0.750  1.0
  O  O9  1  0.041  0.549  0.250  1.0
  O  O10  1  0.451  0.959  0.250  1.0
  O  O11  1  0.549  0.041  0.750  1.0
  O  O12  1  0.211  0.789  0.543  1.0
  O  O13  1  0.789  0.211  0.043  1.0
  O  O14  1  0.789  0.211  0.457  1.0
  O  O15  1  0.211  0.789  0.957  1.0
  O  O16  1  0.292  0.292  0.000  1.0
  O  O17  1  0.708  0.708  0.500  1.0
  O  O18  1  0.708  0.708  0.000  1.0
  O  O19  1  0.292  0.292  0.500  1.0
[/CIF]
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