The structure described by SrMoO3 is (Cubic) Perovskite-like structured and crystallizes in the triclinic P-1 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 Mo(1)O6 octahedra, and faces with four equivalent Mo(2)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Mo(2)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded to four equivalent Sr(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted face, corner, and edge-sharing OSr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted face, corner, and edge-sharing OSr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_SrMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.629
_cell_length_b   5.640
_cell_length_c   5.618
_cell_angle_alpha   60.201
_cell_angle_beta   60.194
_cell_angle_gamma   59.814
_symmetry_Int_Tables_number   1
_cell_volume   126.325
_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  0.750  0.750  0.750  1.0
  Sr  Sr1  1  0.250  0.250  0.250  1.0
  Mo  Mo2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.755  0.227  0.275  1.0
  O  O5  1  0.245  0.773  0.725  1.0
  O  O6  1  0.240  0.258  0.760  1.0
  O  O7  1  0.266  0.734  0.235  1.0
  O  O8  1  0.734  0.266  0.765  1.0
  O  O9  1  0.760  0.742  0.240  1.0
[/CIF]
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The structure described by SrMoO3 is (Cubic) Perovskite-like structured and crystallizes in the triclinic P-1 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 Mo(1)O6 octahedra, and faces with four equivalent Mo(2)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Mo(2)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded to four equivalent Sr(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted face, corner, and edge-sharing OSr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted face, corner, and edge-sharing OSr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_SrMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.629
_cell_length_b   5.640
_cell_length_c   5.618
_cell_angle_alpha   60.201
_cell_angle_beta   60.194
_cell_angle_gamma   59.814
_symmetry_Int_Tables_number   1
_cell_volume   126.325
_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  0.750  0.750  0.750  1.0
  Sr  Sr1  1  0.250  0.250  0.250  1.0
  Mo  Mo2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.755  0.227  0.275  1.0
  O  O5  1  0.245  0.773  0.725  1.0
  O  O6  1  0.240  0.258  0.760  1.0
  O  O7  1  0.266  0.734  0.235  1.0
  O  O8  1  0.734  0.266  0.765  1.0
  O  O9  1  0.760  0.742  0.240  1.0
[/CIF]
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