The crystal structure described by Sr3NbO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to twelve 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 Sr(2)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to six equivalent O(1) atoms to form SrO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Sr(2)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to one Sr(2), four equivalent Sr(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3NbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.168
_cell_length_b   6.168
_cell_length_c   6.168
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   165.913
_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  0.250  0.250  0.250  1.0
  Sr  Sr1  1  0.750  0.750  0.750  1.0
  Sr  Sr2  1  0.500  0.500  0.500  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.771  0.229  0.229  1.0
  O  O5  1  0.229  0.771  0.771  1.0
  O  O6  1  0.229  0.771  0.229  1.0
  O  O7  1  0.771  0.229  0.771  1.0
  O  O8  1  0.229  0.229  0.771  1.0
  O  O9  1  0.771  0.771  0.229  1.0
[/CIF]
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The crystal structure described by Sr3NbO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to twelve 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 Sr(2)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to six equivalent O(1) atoms to form SrO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Sr(2)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to one Sr(2), four equivalent Sr(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3NbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.168
_cell_length_b   6.168
_cell_length_c   6.168
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   165.913
_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  0.250  0.250  0.250  1.0
  Sr  Sr1  1  0.750  0.750  0.750  1.0
  Sr  Sr2  1  0.500  0.500  0.500  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.771  0.229  0.229  1.0
  O  O5  1  0.229  0.771  0.771  1.0
  O  O6  1  0.229  0.771  0.229  1.0
  O  O7  1  0.771  0.229  0.771  1.0
  O  O8  1  0.229  0.229  0.771  1.0
  O  O9  1  0.771  0.771  0.229  1.0
[/CIF]
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