The crystal structure described by Ba5V5O14 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(3), three equivalent O(1), and six equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded to six equivalent O(2) atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent V(2)O4 tetrahedra and faces with two equivalent V(3)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form face-sharing VO6 octahedra. In the second V site, V(2) is bonded to one O(3) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Ba(3)O6 cuboctahedra and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent V(2)O4 tetrahedra,  a faceface with one Ba(3)O6 cuboctahedra, and  a faceface with one V(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one V(1), and one V(3) atom to form a mixture of distorted corner, edge, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2) and one V(2) atom. is represented by the CIF file [CIF]
data_Ba5V5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   5.884
_cell_length_c   12.284
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   368.346
_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  0.667  0.333  0.567  1.0
  Ba  Ba1  1  0.333  0.667  0.433  1.0
  Ba  Ba2  1  0.667  0.333  0.241  1.0
  Ba  Ba3  1  0.333  0.667  0.759  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.667  0.333  0.870  1.0
  V  V7  1  0.333  0.667  0.130  1.0
  V  V8  1  0.000  0.000  0.286  1.0
  V  V9  1  0.000  0.000  0.714  1.0
  O  O10  1  0.847  0.153  0.397  1.0
  O  O11  1  0.847  0.695  0.397  1.0
  O  O12  1  0.305  0.153  0.397  1.0
  O  O13  1  0.695  0.847  0.603  1.0
  O  O14  1  0.153  0.305  0.603  1.0
  O  O15  1  0.153  0.847  0.603  1.0
  O  O16  1  0.830  0.170  0.818  1.0
  O  O17  1  0.830  0.660  0.818  1.0
  O  O18  1  0.340  0.170  0.818  1.0
  O  O19  1  0.660  0.830  0.182  1.0
  O  O20  1  0.333  0.667  0.990  1.0
  O  O21  1  0.667  0.333  0.010  1.0
  O  O22  1  0.170  0.340  0.182  1.0
  O  O23  1  0.170  0.830  0.182  1.0
[/CIF]
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The crystal structure described by Ba5V5O14 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(3), three equivalent O(1), and six equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded to six equivalent O(2) atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent V(2)O4 tetrahedra and faces with two equivalent V(3)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form face-sharing VO6 octahedra. In the second V site, V(2) is bonded to one O(3) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Ba(3)O6 cuboctahedra and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent V(2)O4 tetrahedra,  a faceface with one Ba(3)O6 cuboctahedra, and  a faceface with one V(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one V(1), and one V(3) atom to form a mixture of distorted corner, edge, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2) and one V(2) atom. is represented by the CIF file [CIF]
data_Ba5V5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   5.884
_cell_length_c   12.284
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   368.346
_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  0.667  0.333  0.567  1.0
  Ba  Ba1  1  0.333  0.667  0.433  1.0
  Ba  Ba2  1  0.667  0.333  0.241  1.0
  Ba  Ba3  1  0.333  0.667  0.759  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.667  0.333  0.870  1.0
  V  V7  1  0.333  0.667  0.130  1.0
  V  V8  1  0.000  0.000  0.286  1.0
  V  V9  1  0.000  0.000  0.714  1.0
  O  O10  1  0.847  0.153  0.397  1.0
  O  O11  1  0.847  0.695  0.397  1.0
  O  O12  1  0.305  0.153  0.397  1.0
  O  O13  1  0.695  0.847  0.603  1.0
  O  O14  1  0.153  0.305  0.603  1.0
  O  O15  1  0.153  0.847  0.603  1.0
  O  O16  1  0.830  0.170  0.818  1.0
  O  O17  1  0.830  0.660  0.818  1.0
  O  O18  1  0.340  0.170  0.818  1.0
  O  O19  1  0.660  0.830  0.182  1.0
  O  O20  1  0.333  0.667  0.990  1.0
  O  O21  1  0.667  0.333  0.010  1.0
  O  O22  1  0.170  0.340  0.182  1.0
  O  O23  1  0.170  0.830  0.182  1.0
[/CIF]
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