The compound described by BaV13O18 crystallizes in the trigonal R-3 space group. Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent V(2)O6 octahedra, corners with eighteen equivalent V(1)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form VO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with five equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second V site, V(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, edges with three equivalent V(2)O6 octahedra, edges with five equivalent V(1)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the third V site, V(3) is bonded to six equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with six equivalent V(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2) and three equivalent V(1) atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one V(1), and three equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one V(2), one V(3), and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_BaV13O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.017
_cell_length_b   8.017
_cell_length_c   8.017
_cell_angle_alpha   110.735
_cell_angle_beta   110.735
_cell_angle_gamma   110.735
_symmetry_Int_Tables_number   1
_cell_volume   376.983
_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
  V  V1  1  0.767  0.343  0.399  1.0
  V  V2  1  0.399  0.767  0.343  1.0
  V  V3  1  0.343  0.399  0.767  1.0
  V  V4  1  0.233  0.657  0.601  1.0
  V  V5  1  0.601  0.233  0.657  1.0
  V  V6  1  0.657  0.601  0.233  1.0
  V  V7  1  0.437  0.121  0.927  1.0
  V  V8  1  0.500  0.500  0.500  1.0
  V  V9  1  0.121  0.927  0.437  1.0
  V  V10  1  0.563  0.879  0.073  1.0
  V  V11  1  0.073  0.563  0.879  1.0
  V  V12  1  0.879  0.073  0.563  1.0
  V  V13  1  0.927  0.437  0.121  1.0
  O  O14  1  0.597  0.052  0.383  1.0
  O  O15  1  0.383  0.597  0.052  1.0
  O  O16  1  0.052  0.383  0.597  1.0
  O  O17  1  0.403  0.948  0.617  1.0
  O  O18  1  0.617  0.403  0.948  1.0
  O  O19  1  0.948  0.617  0.403  1.0
  O  O20  1  0.738  0.174  0.122  1.0
  O  O21  1  0.122  0.738  0.174  1.0
  O  O22  1  0.174  0.122  0.738  1.0
  O  O23  1  0.262  0.826  0.878  1.0
  O  O24  1  0.878  0.262  0.826  1.0
  O  O25  1  0.826  0.878  0.262  1.0
  O  O26  1  0.668  0.773  0.495  1.0
  O  O27  1  0.495  0.668  0.773  1.0
  O  O28  1  0.227  0.505  0.332  1.0
  O  O29  1  0.505  0.332  0.227  1.0
  O  O30  1  0.773  0.495  0.668  1.0
  O  O31  1  0.332  0.227  0.505  1.0
[/CIF]
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The compound described by BaV13O18 crystallizes in the trigonal R-3 space group. Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent V(2)O6 octahedra, corners with eighteen equivalent V(1)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form VO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with five equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second V site, V(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, edges with three equivalent V(2)O6 octahedra, edges with five equivalent V(1)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the third V site, V(3) is bonded to six equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with six equivalent V(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2) and three equivalent V(1) atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one V(1), and three equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one V(2), one V(3), and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_BaV13O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.017
_cell_length_b   8.017
_cell_length_c   8.017
_cell_angle_alpha   110.735
_cell_angle_beta   110.735
_cell_angle_gamma   110.735
_symmetry_Int_Tables_number   1
_cell_volume   376.983
_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
  V  V1  1  0.767  0.343  0.399  1.0
  V  V2  1  0.399  0.767  0.343  1.0
  V  V3  1  0.343  0.399  0.767  1.0
  V  V4  1  0.233  0.657  0.601  1.0
  V  V5  1  0.601  0.233  0.657  1.0
  V  V6  1  0.657  0.601  0.233  1.0
  V  V7  1  0.437  0.121  0.927  1.0
  V  V8  1  0.500  0.500  0.500  1.0
  V  V9  1  0.121  0.927  0.437  1.0
  V  V10  1  0.563  0.879  0.073  1.0
  V  V11  1  0.073  0.563  0.879  1.0
  V  V12  1  0.879  0.073  0.563  1.0
  V  V13  1  0.927  0.437  0.121  1.0
  O  O14  1  0.597  0.052  0.383  1.0
  O  O15  1  0.383  0.597  0.052  1.0
  O  O16  1  0.052  0.383  0.597  1.0
  O  O17  1  0.403  0.948  0.617  1.0
  O  O18  1  0.617  0.403  0.948  1.0
  O  O19  1  0.948  0.617  0.403  1.0
  O  O20  1  0.738  0.174  0.122  1.0
  O  O21  1  0.122  0.738  0.174  1.0
  O  O22  1  0.174  0.122  0.738  1.0
  O  O23  1  0.262  0.826  0.878  1.0
  O  O24  1  0.878  0.262  0.826  1.0
  O  O25  1  0.826  0.878  0.262  1.0
  O  O26  1  0.668  0.773  0.495  1.0
  O  O27  1  0.495  0.668  0.773  1.0
  O  O28  1  0.227  0.505  0.332  1.0
  O  O29  1  0.505  0.332  0.227  1.0
  O  O30  1  0.773  0.495  0.668  1.0
  O  O31  1  0.332  0.227  0.505  1.0
[/CIF]
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