The compound described by Ba2GdNbO6 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Gd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form GdO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Gd(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Gd(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Ba2GdNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.079
_cell_length_b   6.079
_cell_length_c   6.079
_cell_angle_alpha   120.116
_cell_angle_beta   120.116
_cell_angle_gamma   89.799
_symmetry_Int_Tables_number   1
_cell_volume   158.542
_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
  Ba  Ba0  1  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.705  0.764  0.469  1.0
  O  O5  1  0.764  0.295  0.060  1.0
  O  O6  1  0.236  0.705  0.940  1.0
  O  O7  1  0.295  0.236  0.531  1.0
  O  O8  1  0.264  0.264  0.000  1.0
  O  O9  1  0.736  0.736  0.000  1.0
[/CIF]
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The compound described by Ba2GdNbO6 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Gd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form GdO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Gd(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Gd(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Ba2GdNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.079
_cell_length_b   6.079
_cell_length_c   6.079
_cell_angle_alpha   120.116
_cell_angle_beta   120.116
_cell_angle_gamma   89.799
_symmetry_Int_Tables_number   1
_cell_volume   158.542
_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
  Ba  Ba0  1  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.705  0.764  0.469  1.0
  O  O5  1  0.764  0.295  0.060  1.0
  O  O6  1  0.236  0.705  0.940  1.0
  O  O7  1  0.295  0.236  0.531  1.0
  O  O8  1  0.264  0.264  0.000  1.0
  O  O9  1  0.736  0.736  0.000  1.0
[/CIF]
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