The material described by Sr2TiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) 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 Mn(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 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 0-3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Mn(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 Mn(1) atom. is represented by the CIF card [CIF]
data_Sr2TiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   5.508
_cell_length_c   5.507
_cell_angle_alpha   60.007
_cell_angle_beta   90.000
_cell_angle_gamma   119.993
_symmetry_Int_Tables_number   1
_cell_volume   118.166
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  O  O1  1  0.247  0.495  0.753  1.0
  O  O2  1  0.753  0.505  0.247  1.0
  O  O3  1  0.745  0.000  0.760  1.0
  O  O4  1  0.255  0.000  0.240  1.0
  O  O5  1  0.760  0.000  0.255  1.0
  O  O6  1  0.240  0.000  0.745  1.0
  Sr  Sr7  1  0.750  0.500  0.750  1.0
  Sr  Sr8  1  0.250  0.500  0.250  1.0
  Ti  Ti9  1  0.500  1.000  0.500  1.0
[/CIF]
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The material described by Sr2TiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) 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 Mn(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 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 0-3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Mn(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 Mn(1) atom. is represented by the CIF card [CIF]
data_Sr2TiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   5.508
_cell_length_c   5.507
_cell_angle_alpha   60.007
_cell_angle_beta   90.000
_cell_angle_gamma   119.993
_symmetry_Int_Tables_number   1
_cell_volume   118.166
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  O  O1  1  0.247  0.495  0.753  1.0
  O  O2  1  0.753  0.505  0.247  1.0
  O  O3  1  0.745  0.000  0.760  1.0
  O  O4  1  0.255  0.000  0.240  1.0
  O  O5  1  0.760  0.000  0.255  1.0
  O  O6  1  0.240  0.000  0.745  1.0
  Sr  Sr7  1  0.750  0.500  0.750  1.0
  Sr  Sr8  1  0.250  0.500  0.250  1.0
  Ti  Ti9  1  0.500  1.000  0.500  1.0
[/CIF]
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