The material described by BaV4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_BaV4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   6.585
_cell_length_c   10.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   406.652
_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  0.667  0.333  0.531  1.0
  Ba  Ba1  1  0.333  0.667  0.031  1.0
  V  V2  1  0.830  0.170  0.190  1.0
  V  V3  1  0.660  0.830  0.690  1.0
  V  V4  1  0.170  0.340  0.690  1.0
  V  V5  1  0.830  0.660  0.190  1.0
  V  V6  1  0.340  0.170  0.190  1.0
  V  V7  1  0.170  0.830  0.690  1.0
  V  V8  1  0.000  0.000  0.445  1.0
  V  V9  1  0.000  0.000  0.945  1.0
  O  O10  1  0.850  0.150  0.016  1.0
  O  O11  1  0.699  0.850  0.516  1.0
  O  O12  1  0.150  0.301  0.516  1.0
  O  O13  1  0.850  0.699  0.016  1.0
  O  O14  1  0.301  0.150  0.016  1.0
  O  O15  1  0.150  0.850  0.516  1.0
  O  O16  1  0.000  0.000  0.758  1.0
  O  O17  1  0.000  0.000  0.258  1.0
  O  O18  1  0.508  0.492  0.234  1.0
  O  O19  1  0.017  0.508  0.734  1.0
  O  O20  1  0.492  0.983  0.734  1.0
  O  O21  1  0.508  0.017  0.234  1.0
  O  O22  1  0.492  0.508  0.734  1.0
  O  O23  1  0.983  0.492  0.234  1.0
[/CIF]
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The material described by BaV4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_BaV4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   6.585
_cell_length_c   10.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   406.652
_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  0.667  0.333  0.531  1.0
  Ba  Ba1  1  0.333  0.667  0.031  1.0
  V  V2  1  0.830  0.170  0.190  1.0
  V  V3  1  0.660  0.830  0.690  1.0
  V  V4  1  0.170  0.340  0.690  1.0
  V  V5  1  0.830  0.660  0.190  1.0
  V  V6  1  0.340  0.170  0.190  1.0
  V  V7  1  0.170  0.830  0.690  1.0
  V  V8  1  0.000  0.000  0.445  1.0
  V  V9  1  0.000  0.000  0.945  1.0
  O  O10  1  0.850  0.150  0.016  1.0
  O  O11  1  0.699  0.850  0.516  1.0
  O  O12  1  0.150  0.301  0.516  1.0
  O  O13  1  0.850  0.699  0.016  1.0
  O  O14  1  0.301  0.150  0.016  1.0
  O  O15  1  0.150  0.850  0.516  1.0
  O  O16  1  0.000  0.000  0.758  1.0
  O  O17  1  0.000  0.000  0.258  1.0
  O  O18  1  0.508  0.492  0.234  1.0
  O  O19  1  0.017  0.508  0.734  1.0
  O  O20  1  0.492  0.983  0.734  1.0
  O  O21  1  0.508  0.017  0.234  1.0
  O  O22  1  0.492  0.508  0.734  1.0
  O  O23  1  0.983  0.492  0.234  1.0
[/CIF]
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