The material described by Sr2MnNbO6 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 distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 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 0-18°. 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 Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. 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 Nb(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Sr(1), one Nb(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Sr2MnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.659
_cell_length_b   5.659
_cell_length_c   5.660
_cell_angle_alpha   119.028
_cell_angle_beta   119.037
_cell_angle_gamma   91.667
_symmetry_Int_Tables_number   1
_cell_volume   129.997
_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  0.500  0.500  1.000  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.743  0.743  1.000  1.0
  O  O3  1  0.257  0.257  0.000  1.0
  O  O4  1  0.717  0.796  0.513  1.0
  O  O5  1  0.283  0.204  0.487  1.0
  O  O6  1  0.204  0.716  0.921  1.0
  O  O7  1  0.796  0.284  0.079  1.0
  Sr  Sr8  1  0.750  0.250  0.500  1.0
  Sr  Sr9  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by Sr2MnNbO6 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 distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 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 0-18°. 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 Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. 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 Nb(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Sr(1), one Nb(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Sr2MnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.659
_cell_length_b   5.659
_cell_length_c   5.660
_cell_angle_alpha   119.028
_cell_angle_beta   119.037
_cell_angle_gamma   91.667
_symmetry_Int_Tables_number   1
_cell_volume   129.997
_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  0.500  0.500  1.000  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.743  0.743  1.000  1.0
  O  O3  1  0.257  0.257  0.000  1.0
  O  O4  1  0.717  0.796  0.513  1.0
  O  O5  1  0.283  0.204  0.487  1.0
  O  O6  1  0.204  0.716  0.921  1.0
  O  O7  1  0.796  0.284  0.079  1.0
  Sr  Sr8  1  0.750  0.250  0.500  1.0
  Sr  Sr9  1  0.250  0.750  0.500  1.0
[/CIF]
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