The compound described by BaV2O6 crystallizes in the orthorhombic C222 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(2), and four equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(5) atoms to form distorted BaO12 cuboctahedra that share edges with four equivalent V(1)O4 tetrahedra and edges with four equivalent V(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with two equivalent V(2)O4 tetrahedra and edges with two equivalent Ba(2)O12 cuboctahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra, and  an edgeedge with one Ba(2)O12 cuboctahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(2) atom. is represented by the CIF file [CIF]
data_BaV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.642
_cell_length_b   7.642
_cell_length_c   7.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.290
_symmetry_Int_Tables_number   1
_cell_volume   430.230
_cell_formula_units_Z   3
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  0.837  0.163  0.500  1.0
  Ba  Ba1  1  0.163  0.837  0.500  1.0
  Ba  Ba2  1  1.000  0.000  1.000  1.0
  V  V3  1  0.000  0.500  0.935  1.0
  V  V4  1  0.500  1.000  0.065  1.0
  V  V5  1  0.251  0.398  0.260  1.0
  V  V6  1  0.749  0.602  0.260  1.0
  V  V7  1  0.602  0.749  0.740  1.0
  V  V8  1  0.398  0.251  0.740  1.0
  O  O9  1  0.857  0.591  0.062  1.0
  O  O10  1  0.143  0.409  0.062  1.0
  O  O11  1  0.591  0.857  0.938  1.0
  O  O12  1  0.409  0.143  0.938  1.0
  O  O13  1  0.828  0.508  0.413  1.0
  O  O14  1  0.172  0.492  0.413  1.0
  O  O15  1  0.508  0.828  0.587  1.0
  O  O16  1  0.492  0.172  0.587  1.0
  O  O17  1  0.132  0.682  0.818  1.0
  O  O18  1  0.500  0.500  0.755  1.0
  O  O19  1  0.500  0.500  0.245  1.0
  O  O20  1  0.165  0.169  0.700  1.0
  O  O21  1  0.835  0.831  0.700  1.0
  O  O22  1  0.868  0.318  0.818  1.0
  O  O23  1  0.831  0.835  0.300  1.0
  O  O24  1  0.318  0.868  0.182  1.0
  O  O25  1  0.682  0.132  0.182  1.0
  O  O26  1  0.169  0.165  0.300  1.0
[/CIF]
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The compound described by BaV2O6 crystallizes in the orthorhombic C222 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(2), and four equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(5) atoms to form distorted BaO12 cuboctahedra that share edges with four equivalent V(1)O4 tetrahedra and edges with four equivalent V(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with two equivalent V(2)O4 tetrahedra and edges with two equivalent Ba(2)O12 cuboctahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra, and  an edgeedge with one Ba(2)O12 cuboctahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(2) atom. is represented by the CIF file [CIF]
data_BaV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.642
_cell_length_b   7.642
_cell_length_c   7.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.290
_symmetry_Int_Tables_number   1
_cell_volume   430.230
_cell_formula_units_Z   3
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  0.837  0.163  0.500  1.0
  Ba  Ba1  1  0.163  0.837  0.500  1.0
  Ba  Ba2  1  1.000  0.000  1.000  1.0
  V  V3  1  0.000  0.500  0.935  1.0
  V  V4  1  0.500  1.000  0.065  1.0
  V  V5  1  0.251  0.398  0.260  1.0
  V  V6  1  0.749  0.602  0.260  1.0
  V  V7  1  0.602  0.749  0.740  1.0
  V  V8  1  0.398  0.251  0.740  1.0
  O  O9  1  0.857  0.591  0.062  1.0
  O  O10  1  0.143  0.409  0.062  1.0
  O  O11  1  0.591  0.857  0.938  1.0
  O  O12  1  0.409  0.143  0.938  1.0
  O  O13  1  0.828  0.508  0.413  1.0
  O  O14  1  0.172  0.492  0.413  1.0
  O  O15  1  0.508  0.828  0.587  1.0
  O  O16  1  0.492  0.172  0.587  1.0
  O  O17  1  0.132  0.682  0.818  1.0
  O  O18  1  0.500  0.500  0.755  1.0
  O  O19  1  0.500  0.500  0.245  1.0
  O  O20  1  0.165  0.169  0.700  1.0
  O  O21  1  0.835  0.831  0.700  1.0
  O  O22  1  0.868  0.318  0.818  1.0
  O  O23  1  0.831  0.835  0.300  1.0
  O  O24  1  0.318  0.868  0.182  1.0
  O  O25  1  0.682  0.132  0.182  1.0
  O  O26  1  0.169  0.165  0.300  1.0
[/CIF]
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