The material structure described by BaV6O11 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent V(1)O6 octahedra, edges with three equivalent V(2)O5 trigonal bipyramids, faces with three equivalent V(3)O6 octahedra, and faces with three equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Ba(1)O12 cuboctahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second V site, V(2) is bonded to one O(4), one O(5), and three equivalent O(3) atoms to form VO5 trigonal bipyramids that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with six equivalent V(1)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent V(2)O5 trigonal bipyramids, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the fourth V site, V(4) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent V(2)O5 trigonal bipyramids, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one V(2) and three equivalent V(1) atoms. In the second O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one V(3), and two equivalent V(1) atoms. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one V(4), and two equivalent V(1) atoms. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one V(2), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_BaV6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   5.932
_cell_length_c   13.592
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   414.155
_cell_formula_units_Z   2
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  0.333  0.667  0.251  1.0
  Ba  Ba1  1  0.667  0.333  0.751  1.0
  V  V2  1  0.500  1.000  0.502  1.0
  V  V3  1  0.500  0.500  0.502  1.0
  V  V4  1  0.000  0.500  0.502  1.0
  V  V5  1  0.500  0.000  0.002  1.0
  V  V6  1  0.500  0.500  0.002  1.0
  V  V7  1  1.000  0.500  0.002  1.0
  V  V8  1  0.333  0.667  0.756  1.0
  V  V9  1  0.667  0.333  0.256  1.0
  V  V10  1  0.000  0.000  0.356  1.0
  V  V11  1  0.000  0.000  0.856  1.0
  V  V12  1  0.000  0.000  0.149  1.0
  V  V13  1  0.000  0.000  0.649  1.0
  O  O14  1  0.174  0.348  0.425  1.0
  O  O15  1  0.174  0.826  0.425  1.0
  O  O16  1  0.652  0.826  0.425  1.0
  O  O17  1  0.826  0.652  0.925  1.0
  O  O18  1  0.826  0.174  0.925  1.0
  O  O19  1  0.348  0.174  0.925  1.0
  O  O20  1  0.175  0.349  0.080  1.0
  O  O21  1  0.175  0.825  0.080  1.0
  O  O22  1  0.651  0.825  0.080  1.0
  O  O23  1  0.825  0.651  0.580  1.0
  O  O24  1  0.825  0.175  0.580  1.0
  O  O25  1  0.349  0.175  0.580  1.0
  O  O26  1  0.148  0.297  0.753  1.0
  O  O27  1  0.148  0.852  0.753  1.0
  O  O28  1  0.703  0.852  0.753  1.0
  O  O29  1  0.852  0.703  0.253  1.0
  O  O30  1  0.852  0.148  0.253  1.0
  O  O31  1  0.297  0.148  0.253  1.0
  O  O32  1  0.333  0.667  0.918  1.0
  O  O33  1  0.667  0.333  0.418  1.0
  O  O34  1  0.333  0.667  0.586  1.0
  O  O35  1  0.667  0.333  0.086  1.0
[/CIF]
.
The material structure described by BaV6O11 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent V(1)O6 octahedra, edges with three equivalent V(2)O5 trigonal bipyramids, faces with three equivalent V(3)O6 octahedra, and faces with three equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Ba(1)O12 cuboctahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second V site, V(2) is bonded to one O(4), one O(5), and three equivalent O(3) atoms to form VO5 trigonal bipyramids that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with six equivalent V(1)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent V(2)O5 trigonal bipyramids, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the fourth V site, V(4) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent V(2)O5 trigonal bipyramids, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one V(2) and three equivalent V(1) atoms. In the second O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one V(3), and two equivalent V(1) atoms. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one V(4), and two equivalent V(1) atoms. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one V(2), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_BaV6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   5.932
_cell_length_c   13.592
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   414.155
_cell_formula_units_Z   2
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  0.333  0.667  0.251  1.0
  Ba  Ba1  1  0.667  0.333  0.751  1.0
  V  V2  1  0.500  1.000  0.502  1.0
  V  V3  1  0.500  0.500  0.502  1.0
  V  V4  1  0.000  0.500  0.502  1.0
  V  V5  1  0.500  0.000  0.002  1.0
  V  V6  1  0.500  0.500  0.002  1.0
  V  V7  1  1.000  0.500  0.002  1.0
  V  V8  1  0.333  0.667  0.756  1.0
  V  V9  1  0.667  0.333  0.256  1.0
  V  V10  1  0.000  0.000  0.356  1.0
  V  V11  1  0.000  0.000  0.856  1.0
  V  V12  1  0.000  0.000  0.149  1.0
  V  V13  1  0.000  0.000  0.649  1.0
  O  O14  1  0.174  0.348  0.425  1.0
  O  O15  1  0.174  0.826  0.425  1.0
  O  O16  1  0.652  0.826  0.425  1.0
  O  O17  1  0.826  0.652  0.925  1.0
  O  O18  1  0.826  0.174  0.925  1.0
  O  O19  1  0.348  0.174  0.925  1.0
  O  O20  1  0.175  0.349  0.080  1.0
  O  O21  1  0.175  0.825  0.080  1.0
  O  O22  1  0.651  0.825  0.080  1.0
  O  O23  1  0.825  0.651  0.580  1.0
  O  O24  1  0.825  0.175  0.580  1.0
  O  O25  1  0.349  0.175  0.580  1.0
  O  O26  1  0.148  0.297  0.753  1.0
  O  O27  1  0.148  0.852  0.753  1.0
  O  O28  1  0.703  0.852  0.753  1.0
  O  O29  1  0.852  0.703  0.253  1.0
  O  O30  1  0.852  0.148  0.253  1.0
  O  O31  1  0.297  0.148  0.253  1.0
  O  O32  1  0.333  0.667  0.918  1.0
  O  O33  1  0.667  0.333  0.418  1.0
  O  O34  1  0.333  0.667  0.586  1.0
  O  O35  1  0.667  0.333  0.086  1.0
[/CIF]
.