The material described by BaDyNbSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form DyO6 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 20-27°. In the second Dy site, Dy(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form DyO6 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 19-29°. 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(5) atoms to form NbO6 octahedra that share corners with two equivalent Dy(2)O6 octahedra and corners with four equivalent Dy(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(6) atoms to form NbO6 octahedra that share corners with two equivalent Dy(1)O6 octahedra and corners with four equivalent Dy(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. Sn(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), 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 one Ba(1), one Dy(1), one Nb(1), and one Sn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Dy(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Dy(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Dy(2), one Nb(2), and one Sn(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Dy(2), one Nb(1), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Dy(1), one Nb(2), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaDyNbSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   5.973
_cell_length_c   8.491
_cell_angle_alpha   89.615
_cell_angle_beta   89.885
_cell_angle_gamma   90.695
_symmetry_Int_Tables_number   1
_cell_volume   301.084
_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  0.504  0.519  0.251  1.0
  Ba  Ba1  1  0.496  0.481  0.749  1.0
  Dy  Dy2  1  0.000  0.500  0.000  1.0
  Dy  Dy3  1  0.500  0.000  0.500  1.0
  Nb  Nb4  1  0.500  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.500  0.500  1.0
  Sn  Sn6  1  0.003  0.014  0.253  1.0
  Sn  Sn7  1  0.997  0.986  0.747  1.0
  O  O8  1  0.232  0.201  0.949  1.0
  O  O9  1  0.273  0.699  0.520  1.0
  O  O10  1  0.768  0.799  0.051  1.0
  O  O11  1  0.727  0.301  0.480  1.0
  O  O12  1  0.303  0.729  0.973  1.0
  O  O13  1  0.196  0.224  0.543  1.0
  O  O14  1  0.697  0.271  0.027  1.0
  O  O15  1  0.804  0.776  0.457  1.0
  O  O16  1  0.408  0.003  0.236  1.0
  O  O17  1  0.054  0.471  0.264  1.0
  O  O18  1  0.592  0.997  0.764  1.0
  O  O19  1  0.946  0.529  0.736  1.0
[/CIF]
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The material described by BaDyNbSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form DyO6 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 20-27°. In the second Dy site, Dy(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form DyO6 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 19-29°. 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(5) atoms to form NbO6 octahedra that share corners with two equivalent Dy(2)O6 octahedra and corners with four equivalent Dy(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(6) atoms to form NbO6 octahedra that share corners with two equivalent Dy(1)O6 octahedra and corners with four equivalent Dy(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. Sn(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), 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 one Ba(1), one Dy(1), one Nb(1), and one Sn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Dy(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Dy(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Dy(2), one Nb(2), and one Sn(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Dy(2), one Nb(1), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Dy(1), one Nb(2), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaDyNbSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   5.973
_cell_length_c   8.491
_cell_angle_alpha   89.615
_cell_angle_beta   89.885
_cell_angle_gamma   90.695
_symmetry_Int_Tables_number   1
_cell_volume   301.084
_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  0.504  0.519  0.251  1.0
  Ba  Ba1  1  0.496  0.481  0.749  1.0
  Dy  Dy2  1  0.000  0.500  0.000  1.0
  Dy  Dy3  1  0.500  0.000  0.500  1.0
  Nb  Nb4  1  0.500  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.500  0.500  1.0
  Sn  Sn6  1  0.003  0.014  0.253  1.0
  Sn  Sn7  1  0.997  0.986  0.747  1.0
  O  O8  1  0.232  0.201  0.949  1.0
  O  O9  1  0.273  0.699  0.520  1.0
  O  O10  1  0.768  0.799  0.051  1.0
  O  O11  1  0.727  0.301  0.480  1.0
  O  O12  1  0.303  0.729  0.973  1.0
  O  O13  1  0.196  0.224  0.543  1.0
  O  O14  1  0.697  0.271  0.027  1.0
  O  O15  1  0.804  0.776  0.457  1.0
  O  O16  1  0.408  0.003  0.236  1.0
  O  O17  1  0.054  0.471  0.264  1.0
  O  O18  1  0.592  0.997  0.764  1.0
  O  O19  1  0.946  0.529  0.736  1.0
[/CIF]
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