The material structure described by Ba2VNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(3), one O(6), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(1)O6 octahedra, faces with three equivalent V(2)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(4), one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra, faces with three equivalent V(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OBa4NbV octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing OBa4NbV octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Ba2NbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.795
_cell_length_c   5.807
_cell_angle_alpha   119.759
_cell_angle_beta   119.757
_cell_angle_gamma   90.226
_symmetry_Int_Tables_number   1
_cell_volume   138.609
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Nb  Nb2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.748  0.253  0.000  1.0
  O  O4  1  0.751  0.751  0.999  1.0
  O  O5  1  0.254  0.254  0.508  1.0
  O  O6  1  0.252  0.748  1.000  1.0
  O  O7  1  0.249  0.249  0.001  1.0
  O  O8  1  0.746  0.746  0.492  1.0
  V  V9  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ba2VNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(3), one O(6), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(1)O6 octahedra, faces with three equivalent V(2)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(4), one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra, faces with three equivalent V(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OBa4NbV octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing OBa4NbV octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Ba2NbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.795
_cell_length_c   5.807
_cell_angle_alpha   119.759
_cell_angle_beta   119.757
_cell_angle_gamma   90.226
_symmetry_Int_Tables_number   1
_cell_volume   138.609
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Nb  Nb2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.748  0.253  0.000  1.0
  O  O4  1  0.751  0.751  0.999  1.0
  O  O5  1  0.254  0.254  0.508  1.0
  O  O6  1  0.252  0.748  1.000  1.0
  O  O7  1  0.249  0.249  0.001  1.0
  O  O8  1  0.746  0.746  0.492  1.0
  V  V9  1  0.000  0.000  0.000  1.0
[/CIF]
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