The material structure described by SrTiO3(SrZrO3) crystallizes in the tetragonal P4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(2), one Zr(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.058
_cell_length_b   4.058
_cell_length_c   8.283
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.397
_cell_formula_units_Z   1
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  0.500  0.500  0.034  1.0
  Sr  Sr1  1  0.500  0.500  0.498  1.0
  Zr  Zr2  1  0.000  0.000  0.752  1.0
  Ti  Ti3  1  0.000  0.000  0.254  1.0
  O  O4  1  0.500  0.000  0.238  1.0
  O  O5  1  0.000  0.500  0.238  1.0
  O  O6  1  0.500  0.000  0.714  1.0
  O  O7  1  0.000  0.500  0.714  1.0
  O  O8  1  0.000  0.000  0.998  1.0
  O  O9  1  0.000  0.000  0.474  1.0
[/CIF]
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The material structure described by SrTiO3(SrZrO3) crystallizes in the tetragonal P4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(2), one Zr(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.058
_cell_length_b   4.058
_cell_length_c   8.283
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.397
_cell_formula_units_Z   1
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  0.500  0.500  0.034  1.0
  Sr  Sr1  1  0.500  0.500  0.498  1.0
  Zr  Zr2  1  0.000  0.000  0.752  1.0
  Ti  Ti3  1  0.000  0.000  0.254  1.0
  O  O4  1  0.500  0.000  0.238  1.0
  O  O5  1  0.000  0.500  0.238  1.0
  O  O6  1  0.500  0.000  0.714  1.0
  O  O7  1  0.000  0.500  0.714  1.0
  O  O8  1  0.000  0.000  0.998  1.0
  O  O9  1  0.000  0.000  0.474  1.0
[/CIF]
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