The material structure described by Sr2ZrMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mo(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Zr(1), and one Mo(1) atom to form distorted OSr4ZrMo octahedra that share corners with six equivalent O(1)Sr4ZrMo octahedra, corners with eight equivalent O(3)Sr4Mo2 octahedra, edges with four equivalent O(1)Sr4ZrMo octahedra, and faces with four equivalent O(3)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Mo(1) atoms to form distorted OSr4Mo2 octahedra that share corners with two equivalent O(3)Sr4Mo2 octahedra, corners with eight equivalent O(1)Sr4ZrMo octahedra, edges with two equivalent O(3)Sr4Mo2 octahedra, faces with four equivalent O(3)Sr4Mo2 octahedra, and faces with four equivalent O(1)Sr4ZrMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2ZrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.125
_cell_length_b   4.125
_cell_length_c   8.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   142.540
_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  0.249  1.0
  Sr  Sr1  1  0.500  0.500  0.751  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.000  0.000  0.252  1.0
  O  O5  1  0.000  0.000  0.748  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Sr2ZrMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mo(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Zr(1), and one Mo(1) atom to form distorted OSr4ZrMo octahedra that share corners with six equivalent O(1)Sr4ZrMo octahedra, corners with eight equivalent O(3)Sr4Mo2 octahedra, edges with four equivalent O(1)Sr4ZrMo octahedra, and faces with four equivalent O(3)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Mo(1) atoms to form distorted OSr4Mo2 octahedra that share corners with two equivalent O(3)Sr4Mo2 octahedra, corners with eight equivalent O(1)Sr4ZrMo octahedra, edges with two equivalent O(3)Sr4Mo2 octahedra, faces with four equivalent O(3)Sr4Mo2 octahedra, and faces with four equivalent O(1)Sr4ZrMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2ZrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.125
_cell_length_b   4.125
_cell_length_c   8.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   142.540
_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  0.249  1.0
  Sr  Sr1  1  0.500  0.500  0.751  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.000  0.000  0.252  1.0
  O  O5  1  0.000  0.000  0.748  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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