The material described by BaNb2V2O11 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Nb(1)O6 octahedra. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra, and  a faceface with one Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to one O(3) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(1), and one V(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to three equivalent Ba(1) and one V(1) atom. is represented by the CIF card [CIF]
data_BaNb2V2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.176
_cell_length_b   10.176
_cell_length_c   10.176
_cell_angle_alpha   32.277
_cell_angle_beta   32.277
_cell_angle_gamma   32.277
_symmetry_Int_Tables_number   1
_cell_volume   267.098
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.869  0.869  0.869  1.0
  Nb  Nb2  1  0.131  0.131  0.131  1.0
  V  V3  1  0.600  0.600  0.600  1.0
  V  V4  1  0.400  0.400  0.400  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.755  0.755  0.238  1.0
  O  O9  1  0.238  0.755  0.755  1.0
  O  O10  1  0.755  0.238  0.755  1.0
  O  O11  1  0.245  0.245  0.762  1.0
  O  O12  1  0.762  0.245  0.245  1.0
  O  O13  1  0.245  0.762  0.245  1.0
  O  O14  1  0.658  0.658  0.658  1.0
  O  O15  1  0.342  0.342  0.342  1.0
[/CIF]
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The material described by BaNb2V2O11 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Nb(1)O6 octahedra. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra, and  a faceface with one Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to one O(3) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Nb(1), and one V(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to three equivalent Ba(1) and one V(1) atom. is represented by the CIF card [CIF]
data_BaNb2V2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.176
_cell_length_b   10.176
_cell_length_c   10.176
_cell_angle_alpha   32.277
_cell_angle_beta   32.277
_cell_angle_gamma   32.277
_symmetry_Int_Tables_number   1
_cell_volume   267.098
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.869  0.869  0.869  1.0
  Nb  Nb2  1  0.131  0.131  0.131  1.0
  V  V3  1  0.600  0.600  0.600  1.0
  V  V4  1  0.400  0.400  0.400  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.755  0.755  0.238  1.0
  O  O9  1  0.238  0.755  0.755  1.0
  O  O10  1  0.755  0.238  0.755  1.0
  O  O11  1  0.245  0.245  0.762  1.0
  O  O12  1  0.762  0.245  0.245  1.0
  O  O13  1  0.245  0.762  0.245  1.0
  O  O14  1  0.658  0.658  0.658  1.0
  O  O15  1  0.342  0.342  0.342  1.0
[/CIF]
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