The compound described by BaSrNbSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-24°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Nb(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Nb(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Nb(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Nb(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Nb(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Nb(1), and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrNbSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.008
_cell_length_b   5.991
_cell_length_c   8.486
_cell_angle_alpha   90.315
_cell_angle_beta   89.746
_cell_angle_gamma   89.698
_symmetry_Int_Tables_number   1
_cell_volume   305.378
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.996  0.020  0.250  1.0
  Ba  Ba1  1  0.004  0.980  0.750  1.0
  Sr  Sr2  1  0.503  0.526  0.251  1.0
  Sr  Sr3  1  0.497  0.474  0.749  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  Nb  Nb5  1  0.500  0.000  0.500  1.0
  Sb  Sb6  1  0.500  0.000  0.000  1.0
  Sb  Sb7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.204  0.235  0.965  1.0
  O  O9  1  0.305  0.728  0.537  1.0
  O  O10  1  0.796  0.765  0.035  1.0
  O  O11  1  0.695  0.272  0.463  1.0
  O  O12  1  0.267  0.700  0.960  1.0
  O  O13  1  0.238  0.207  0.531  1.0
  O  O14  1  0.733  0.300  0.040  1.0
  O  O15  1  0.762  0.793  0.469  1.0
  O  O16  1  0.442  0.976  0.266  1.0
  O  O17  1  0.078  0.495  0.233  1.0
  O  O18  1  0.558  0.024  0.734  1.0
  O  O19  1  0.922  0.505  0.767  1.0
[/CIF]
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The compound described by BaSrNbSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-24°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Nb(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Nb(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Nb(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Nb(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Nb(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Nb(1), and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrNbSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.008
_cell_length_b   5.991
_cell_length_c   8.486
_cell_angle_alpha   90.315
_cell_angle_beta   89.746
_cell_angle_gamma   89.698
_symmetry_Int_Tables_number   1
_cell_volume   305.378
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.996  0.020  0.250  1.0
  Ba  Ba1  1  0.004  0.980  0.750  1.0
  Sr  Sr2  1  0.503  0.526  0.251  1.0
  Sr  Sr3  1  0.497  0.474  0.749  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  Nb  Nb5  1  0.500  0.000  0.500  1.0
  Sb  Sb6  1  0.500  0.000  0.000  1.0
  Sb  Sb7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.204  0.235  0.965  1.0
  O  O9  1  0.305  0.728  0.537  1.0
  O  O10  1  0.796  0.765  0.035  1.0
  O  O11  1  0.695  0.272  0.463  1.0
  O  O12  1  0.267  0.700  0.960  1.0
  O  O13  1  0.238  0.207  0.531  1.0
  O  O14  1  0.733  0.300  0.040  1.0
  O  O15  1  0.762  0.793  0.469  1.0
  O  O16  1  0.442  0.976  0.266  1.0
  O  O17  1  0.078  0.495  0.233  1.0
  O  O18  1  0.558  0.024  0.734  1.0
  O  O19  1  0.922  0.505  0.767  1.0
[/CIF]
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