The crystal structure described by BaGdNbSnO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Gd(1)O6 octahedra and faces with four equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Gd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form GdO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-25°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-25°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Sn site, Sn(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Gd(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 Gd(1), one Nb(1), and one Sn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Gd(1), one Nb(1), and one Sn(2) atom. is represented by the CIF file [CIF]
data_BaGdNbSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.446
_cell_length_b   8.525
_cell_length_c   8.536
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   614.620
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.500  1.0
  Gd  Gd4  1  0.750  0.750  0.750  1.0
  Gd  Gd5  1  0.250  0.250  0.750  1.0
  Gd  Gd6  1  0.250  0.750  0.250  1.0
  Gd  Gd7  1  0.750  0.250  0.250  1.0
  Nb  Nb8  1  0.250  0.250  0.250  1.0
  Nb  Nb9  1  0.750  0.750  0.250  1.0
  Nb  Nb10  1  0.750  0.250  0.750  1.0
  Nb  Nb11  1  0.250  0.750  0.750  1.0
  Sn  Sn12  1  0.000  0.500  0.500  1.0
  Sn  Sn13  1  0.500  0.000  0.500  1.0
  Sn  Sn14  1  0.500  0.000  0.000  1.0
  Sn  Sn15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.016  0.214  0.274  1.0
  O  O17  1  0.984  0.786  0.274  1.0
  O  O18  1  0.984  0.214  0.726  1.0
  O  O19  1  0.016  0.786  0.726  1.0
  O  O20  1  0.281  0.016  0.203  1.0
  O  O21  1  0.281  0.984  0.797  1.0
  O  O22  1  0.719  0.984  0.203  1.0
  O  O23  1  0.719  0.016  0.797  1.0
  O  O24  1  0.214  0.292  0.016  1.0
  O  O25  1  0.786  0.292  0.984  1.0
  O  O26  1  0.214  0.708  0.984  1.0
  O  O27  1  0.786  0.708  0.016  1.0
  O  O28  1  0.484  0.286  0.226  1.0
  O  O29  1  0.516  0.714  0.226  1.0
  O  O30  1  0.516  0.286  0.774  1.0
  O  O31  1  0.484  0.714  0.774  1.0
  O  O32  1  0.219  0.484  0.297  1.0
  O  O33  1  0.219  0.516  0.703  1.0
  O  O34  1  0.781  0.516  0.297  1.0
  O  O35  1  0.781  0.484  0.703  1.0
  O  O36  1  0.286  0.208  0.484  1.0
  O  O37  1  0.714  0.208  0.516  1.0
  O  O38  1  0.286  0.792  0.516  1.0
  O  O39  1  0.714  0.792  0.484  1.0
[/CIF]
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The crystal structure described by BaGdNbSnO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Gd(1)O6 octahedra and faces with four equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Gd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form GdO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-25°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-25°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Sn site, Sn(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Gd(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 Gd(1), one Nb(1), and one Sn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Gd(1), one Nb(1), and one Sn(2) atom. is represented by the CIF file [CIF]
data_BaGdNbSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.446
_cell_length_b   8.525
_cell_length_c   8.536
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   614.620
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.500  1.0
  Gd  Gd4  1  0.750  0.750  0.750  1.0
  Gd  Gd5  1  0.250  0.250  0.750  1.0
  Gd  Gd6  1  0.250  0.750  0.250  1.0
  Gd  Gd7  1  0.750  0.250  0.250  1.0
  Nb  Nb8  1  0.250  0.250  0.250  1.0
  Nb  Nb9  1  0.750  0.750  0.250  1.0
  Nb  Nb10  1  0.750  0.250  0.750  1.0
  Nb  Nb11  1  0.250  0.750  0.750  1.0
  Sn  Sn12  1  0.000  0.500  0.500  1.0
  Sn  Sn13  1  0.500  0.000  0.500  1.0
  Sn  Sn14  1  0.500  0.000  0.000  1.0
  Sn  Sn15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.016  0.214  0.274  1.0
  O  O17  1  0.984  0.786  0.274  1.0
  O  O18  1  0.984  0.214  0.726  1.0
  O  O19  1  0.016  0.786  0.726  1.0
  O  O20  1  0.281  0.016  0.203  1.0
  O  O21  1  0.281  0.984  0.797  1.0
  O  O22  1  0.719  0.984  0.203  1.0
  O  O23  1  0.719  0.016  0.797  1.0
  O  O24  1  0.214  0.292  0.016  1.0
  O  O25  1  0.786  0.292  0.984  1.0
  O  O26  1  0.214  0.708  0.984  1.0
  O  O27  1  0.786  0.708  0.016  1.0
  O  O28  1  0.484  0.286  0.226  1.0
  O  O29  1  0.516  0.714  0.226  1.0
  O  O30  1  0.516  0.286  0.774  1.0
  O  O31  1  0.484  0.714  0.774  1.0
  O  O32  1  0.219  0.484  0.297  1.0
  O  O33  1  0.219  0.516  0.703  1.0
  O  O34  1  0.781  0.516  0.297  1.0
  O  O35  1  0.781  0.484  0.703  1.0
  O  O36  1  0.286  0.208  0.484  1.0
  O  O37  1  0.714  0.208  0.516  1.0
  O  O38  1  0.286  0.792  0.516  1.0
  O  O39  1  0.714  0.792  0.484  1.0
[/CIF]
.