The crystal structure described by BaYNbSnO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form YO6 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 20-28°. In the second Y site, Y(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form YO6 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 20-29°. 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 Y(2)O6 octahedra and corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. 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 Y(1)O6 octahedra and corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. Sn(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Y(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Y(2), one Nb(2), and one Sn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Y(1), one Nb(1), and one Sn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Y(2), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), one Nb(2), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Y(2), one Nb(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYNbSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.933
_cell_length_b   5.978
_cell_length_c   8.495
_cell_angle_alpha   89.568
_cell_angle_beta   90.185
_cell_angle_gamma   89.396
_symmetry_Int_Tables_number   1
_cell_volume   301.316
_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  0.995  0.020  0.251  1.0
  Ba  Ba1  1  0.005  0.980  0.749  1.0
  Y  Y2  1  0.500  0.000  0.000  1.0
  Y  Y3  1  0.000  0.500  0.500  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  Nb  Nb5  1  0.500  0.000  0.500  1.0
  Sn  Sn6  1  0.495  0.514  0.253  1.0
  Sn  Sn7  1  0.505  0.486  0.747  1.0
  O  O8  1  0.196  0.229  0.975  1.0
  O  O9  1  0.305  0.724  0.544  1.0
  O  O10  1  0.804  0.771  0.025  1.0
  O  O11  1  0.695  0.276  0.456  1.0
  O  O12  1  0.268  0.699  0.948  1.0
  O  O13  1  0.225  0.196  0.517  1.0
  O  O14  1  0.732  0.301  0.052  1.0
  O  O15  1  0.775  0.804  0.483  1.0
  O  O16  1  0.446  0.968  0.265  1.0
  O  O17  1  0.092  0.506  0.235  1.0
  O  O18  1  0.554  0.032  0.735  1.0
  O  O19  1  0.908  0.494  0.765  1.0
[/CIF]
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The crystal structure described by BaYNbSnO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form YO6 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 20-28°. In the second Y site, Y(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form YO6 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 20-29°. 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 Y(2)O6 octahedra and corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. 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 Y(1)O6 octahedra and corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. Sn(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Y(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Y(2), one Nb(2), and one Sn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Y(1), one Nb(1), and one Sn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Y(2), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), one Nb(2), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Y(2), one Nb(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYNbSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.933
_cell_length_b   5.978
_cell_length_c   8.495
_cell_angle_alpha   89.568
_cell_angle_beta   90.185
_cell_angle_gamma   89.396
_symmetry_Int_Tables_number   1
_cell_volume   301.316
_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  0.995  0.020  0.251  1.0
  Ba  Ba1  1  0.005  0.980  0.749  1.0
  Y  Y2  1  0.500  0.000  0.000  1.0
  Y  Y3  1  0.000  0.500  0.500  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  Nb  Nb5  1  0.500  0.000  0.500  1.0
  Sn  Sn6  1  0.495  0.514  0.253  1.0
  Sn  Sn7  1  0.505  0.486  0.747  1.0
  O  O8  1  0.196  0.229  0.975  1.0
  O  O9  1  0.305  0.724  0.544  1.0
  O  O10  1  0.804  0.771  0.025  1.0
  O  O11  1  0.695  0.276  0.456  1.0
  O  O12  1  0.268  0.699  0.948  1.0
  O  O13  1  0.225  0.196  0.517  1.0
  O  O14  1  0.732  0.301  0.052  1.0
  O  O15  1  0.775  0.804  0.483  1.0
  O  O16  1  0.446  0.968  0.265  1.0
  O  O17  1  0.092  0.506  0.235  1.0
  O  O18  1  0.554  0.032  0.735  1.0
  O  O19  1  0.908  0.494  0.765  1.0
[/CIF]
.