The structure described by Sr2TiMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) 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 Ti(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 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 0-10°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ti(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Sr2TiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.656
_cell_length_b   5.656
_cell_length_c   5.656
_cell_angle_alpha   119.790
_cell_angle_beta   119.790
_cell_angle_gamma   90.364
_symmetry_Int_Tables_number   1
_cell_volume   128.359
_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  0.750  0.250  0.500  1.0
  Sr  Sr1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.764  0.721  0.485  1.0
  O  O5  1  0.236  0.279  0.515  1.0
  O  O6  1  0.279  0.764  0.044  1.0
  O  O7  1  0.721  0.236  0.956  1.0
  O  O8  1  0.253  0.253  0.000  1.0
  O  O9  1  0.747  0.747  0.000  1.0
[/CIF]
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The structure described by Sr2TiMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) 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 Ti(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 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 0-10°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ti(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Sr2TiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.656
_cell_length_b   5.656
_cell_length_c   5.656
_cell_angle_alpha   119.790
_cell_angle_beta   119.790
_cell_angle_gamma   90.364
_symmetry_Int_Tables_number   1
_cell_volume   128.359
_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  0.750  0.250  0.500  1.0
  Sr  Sr1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.764  0.721  0.485  1.0
  O  O5  1  0.236  0.279  0.515  1.0
  O  O6  1  0.279  0.764  0.044  1.0
  O  O7  1  0.721  0.236  0.956  1.0
  O  O8  1  0.253  0.253  0.000  1.0
  O  O9  1  0.747  0.747  0.000  1.0
[/CIF]
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