The material described by Sr2MgTiMoO6 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-22°. 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 Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-22°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ti(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to three equivalent Sr(1), one Mg(1), one Ti(1), and one Mo(1) atom. In the third O site, O(3) is bonded to two equivalent Sr(1), one Mg(1), one Ti(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing OSr2MgTiMo trigonal bipyramids. is represented by the CIF file [CIF]
data_Sr2MgTiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   6.058
_cell_length_c   5.979
_cell_angle_alpha   94.478
_cell_angle_beta   119.133
_cell_angle_gamma   118.403
_symmetry_Int_Tables_number   1
_cell_volume   148.660
_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  0.534  0.694  0.326  1.0
  Sr  Sr1  1  0.466  0.306  0.674  1.0
  Mg  Mg2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.001  0.793  0.306  1.0
  O  O6  1  0.999  0.207  0.694  1.0
  O  O7  1  0.971  0.286  0.198  1.0
  O  O8  1  0.029  0.714  0.802  1.0
  O  O9  1  0.514  0.257  0.254  1.0
  O  O10  1  0.486  0.743  0.746  1.0
[/CIF]
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The material described by Sr2MgTiMoO6 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-22°. 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 Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-22°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ti(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to three equivalent Sr(1), one Mg(1), one Ti(1), and one Mo(1) atom. In the third O site, O(3) is bonded to two equivalent Sr(1), one Mg(1), one Ti(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing OSr2MgTiMo trigonal bipyramids. is represented by the CIF file [CIF]
data_Sr2MgTiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   6.058
_cell_length_c   5.979
_cell_angle_alpha   94.478
_cell_angle_beta   119.133
_cell_angle_gamma   118.403
_symmetry_Int_Tables_number   1
_cell_volume   148.660
_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  0.534  0.694  0.326  1.0
  Sr  Sr1  1  0.466  0.306  0.674  1.0
  Mg  Mg2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.001  0.793  0.306  1.0
  O  O6  1  0.999  0.207  0.694  1.0
  O  O7  1  0.971  0.286  0.198  1.0
  O  O8  1  0.029  0.714  0.802  1.0
  O  O9  1  0.514  0.257  0.254  1.0
  O  O10  1  0.486  0.743  0.746  1.0
[/CIF]
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