The structure described by SrMoO3 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 6-coordinate geometry to two equivalent O(3), three equivalent O(1), and four equivalent O(2) atoms. 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 corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. 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 corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Mo(1), and one Mo(2) atom. is represented by the CIF card [CIF]
data_SrMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.733
_cell_length_b   5.743
_cell_length_c   5.806
_cell_angle_alpha   60.026
_cell_angle_beta   59.708
_cell_angle_gamma   60.160
_symmetry_Int_Tables_number   1
_cell_volume   135.043
_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  0.753  0.743  0.757  1.0
  Sr  Sr1  1  0.247  0.257  0.243  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  0.764  0.183  0.328  1.0
  O  O5  1  0.236  0.817  0.672  1.0
  O  O6  1  0.220  0.279  0.782  1.0
  O  O7  1  0.294  0.708  0.196  1.0
  O  O8  1  0.706  0.292  0.804  1.0
  O  O9  1  0.780  0.721  0.218  1.0
[/CIF]
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The structure described by SrMoO3 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 6-coordinate geometry to two equivalent O(3), three equivalent O(1), and four equivalent O(2) atoms. 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 corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. 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 corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Mo(1), and one Mo(2) atom. is represented by the CIF card [CIF]
data_SrMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.733
_cell_length_b   5.743
_cell_length_c   5.806
_cell_angle_alpha   60.026
_cell_angle_beta   59.708
_cell_angle_gamma   60.160
_symmetry_Int_Tables_number   1
_cell_volume   135.043
_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  0.753  0.743  0.757  1.0
  Sr  Sr1  1  0.247  0.257  0.243  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  0.764  0.183  0.328  1.0
  O  O5  1  0.236  0.817  0.672  1.0
  O  O6  1  0.220  0.279  0.782  1.0
  O  O7  1  0.294  0.708  0.196  1.0
  O  O8  1  0.706  0.292  0.804  1.0
  O  O9  1  0.780  0.721  0.218  1.0
[/CIF]
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