The material structure described by Ba2VNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1); two O(2,2); two O(3,3); two O(4,4); two equivalent O(5); and two O(6,6) atoms to form BaO12 cuboctahedra that share corners with twelve Ba(1,1)O12 cuboctahedra; faces with six Ba(1,1)O12 cuboctahedra; faces with two equivalent Nb(1)O6 octahedra; faces with two equivalent Nb(2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two V(2,2)O6 octahedra. In the second Ba site, Ba(1) is bonded to two equivalent O(1); two O(2,2); two O(3,3); two O(4,4); two equivalent O(5); and two O(6,6) atoms to form BaO12 cuboctahedra that share corners with twelve Ba(1,1)O12 cuboctahedra; faces with six Ba(1,1)O12 cuboctahedra; faces with two equivalent Nb(1)O6 octahedra; faces with two equivalent Nb(2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two V(2,2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1); two O(3,3); and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two V(2,2)O6 octahedra; corners with four equivalent V(1)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. 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 V(1)O6 octahedra; corners with four V(2,2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1); two O(4,4); and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra; corners with four equivalent Nb(1)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) 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 two equivalent Nb(1)O6 octahedra; corners with four equivalent Nb(2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third V site, V(2) 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 two equivalent Nb(1)O6 octahedra; corners with four equivalent Nb(2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the third O site, O(2) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the fourth O site, O(3) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(2) atom. In the fifth O site, O(4) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(1) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(2) atom. In the seventh O site, O(4) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(1) atom. In the eighth O site, O(5) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(1) atom. In the ninth O site, O(6) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the tenth O site, O(6) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. is represented by the CIF file [CIF]
data_Ba2NbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.802
_cell_length_b   5.803
_cell_length_c   5.807
_cell_angle_alpha   119.601
_cell_angle_beta   90.510
_cell_angle_gamma   119.758
_symmetry_Int_Tables_number   1
_cell_volume   138.976
_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  0.500  0.751  1.0
  Ba  Ba1  1  0.750  0.500  0.249  1.0
  Nb  Nb2  1  0.500  1.000  0.500  1.0
  O  O3  1  0.747  0.000  0.254  1.0
  O  O4  1  0.250  0.000  0.250  1.0
  O  O5  1  0.254  0.508  0.254  1.0
  O  O6  1  0.253  1.000  0.746  1.0
  O  O7  1  0.750  1.000  0.750  1.0
  O  O8  1  0.746  0.492  0.746  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 monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1); two O(2,2); two O(3,3); two O(4,4); two equivalent O(5); and two O(6,6) atoms to form BaO12 cuboctahedra that share corners with twelve Ba(1,1)O12 cuboctahedra; faces with six Ba(1,1)O12 cuboctahedra; faces with two equivalent Nb(1)O6 octahedra; faces with two equivalent Nb(2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two V(2,2)O6 octahedra. In the second Ba site, Ba(1) is bonded to two equivalent O(1); two O(2,2); two O(3,3); two O(4,4); two equivalent O(5); and two O(6,6) atoms to form BaO12 cuboctahedra that share corners with twelve Ba(1,1)O12 cuboctahedra; faces with six Ba(1,1)O12 cuboctahedra; faces with two equivalent Nb(1)O6 octahedra; faces with two equivalent Nb(2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two V(2,2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1); two O(3,3); and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two V(2,2)O6 octahedra; corners with four equivalent V(1)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. 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 V(1)O6 octahedra; corners with four V(2,2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1); two O(4,4); and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra; corners with four equivalent Nb(1)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) 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 two equivalent Nb(1)O6 octahedra; corners with four equivalent Nb(2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third V site, V(2) 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 two equivalent Nb(1)O6 octahedra; corners with four equivalent Nb(2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the third O site, O(2) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the fourth O site, O(3) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(2) atom. In the fifth O site, O(4) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(1) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(2) atom. In the seventh O site, O(4) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(1) atom. In the eighth O site, O(5) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(1) atom. In the ninth O site, O(6) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the tenth O site, O(6) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. is represented by the CIF file [CIF]
data_Ba2NbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.802
_cell_length_b   5.803
_cell_length_c   5.807
_cell_angle_alpha   119.601
_cell_angle_beta   90.510
_cell_angle_gamma   119.758
_symmetry_Int_Tables_number   1
_cell_volume   138.976
_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  0.500  0.751  1.0
  Ba  Ba1  1  0.750  0.500  0.249  1.0
  Nb  Nb2  1  0.500  1.000  0.500  1.0
  O  O3  1  0.747  0.000  0.254  1.0
  O  O4  1  0.250  0.000  0.250  1.0
  O  O5  1  0.254  0.508  0.254  1.0
  O  O6  1  0.253  1.000  0.746  1.0
  O  O7  1  0.750  1.000  0.750  1.0
  O  O8  1  0.746  0.492  0.746  1.0
  V  V9  1  0.000  0.000  0.000  1.0
[/CIF]
.