The material described by Ba2VO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one V(1) atom. is represented by the CIF file [CIF]
data_Ba2VO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.739
_cell_length_b   6.166
_cell_length_c   11.660
_cell_angle_alpha   62.048
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   491.442
_cell_formula_units_Z   4
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  0.505  0.027  0.196  1.0
  Ba  Ba1  1  0.005  0.973  0.304  1.0
  Ba  Ba2  1  0.495  0.973  0.804  1.0
  Ba  Ba3  1  0.995  0.027  0.696  1.0
  Ba  Ba4  1  0.155  0.316  0.924  1.0
  Ba  Ba5  1  0.655  0.684  0.576  1.0
  Ba  Ba6  1  0.845  0.684  0.076  1.0
  Ba  Ba7  1  0.345  0.316  0.424  1.0
  V  V8  1  0.720  0.341  0.918  1.0
  V  V9  1  0.220  0.659  0.582  1.0
  V  V10  1  0.280  0.659  0.082  1.0
  V  V11  1  0.780  0.341  0.418  1.0
  O  O12  1  0.758  0.664  0.830  1.0
  O  O13  1  0.258  0.336  0.670  1.0
  O  O14  1  0.242  0.336  0.170  1.0
  O  O15  1  0.742  0.664  0.330  1.0
  O  O16  1  0.822  0.143  0.864  1.0
  O  O17  1  0.322  0.857  0.636  1.0
  O  O18  1  0.178  0.857  0.136  1.0
  O  O19  1  0.678  0.143  0.364  1.0
  O  O20  1  0.829  0.248  0.072  1.0
  O  O21  1  0.329  0.752  0.428  1.0
  O  O22  1  0.171  0.752  0.928  1.0
  O  O23  1  0.671  0.248  0.572  1.0
  O  O24  1  0.006  0.290  0.418  1.0
  O  O25  1  0.506  0.710  0.082  1.0
  O  O26  1  0.994  0.710  0.582  1.0
  O  O27  1  0.494  0.290  0.918  1.0
[/CIF]
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The material described by Ba2VO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one V(1) atom. is represented by the CIF file [CIF]
data_Ba2VO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.739
_cell_length_b   6.166
_cell_length_c   11.660
_cell_angle_alpha   62.048
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   491.442
_cell_formula_units_Z   4
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  0.505  0.027  0.196  1.0
  Ba  Ba1  1  0.005  0.973  0.304  1.0
  Ba  Ba2  1  0.495  0.973  0.804  1.0
  Ba  Ba3  1  0.995  0.027  0.696  1.0
  Ba  Ba4  1  0.155  0.316  0.924  1.0
  Ba  Ba5  1  0.655  0.684  0.576  1.0
  Ba  Ba6  1  0.845  0.684  0.076  1.0
  Ba  Ba7  1  0.345  0.316  0.424  1.0
  V  V8  1  0.720  0.341  0.918  1.0
  V  V9  1  0.220  0.659  0.582  1.0
  V  V10  1  0.280  0.659  0.082  1.0
  V  V11  1  0.780  0.341  0.418  1.0
  O  O12  1  0.758  0.664  0.830  1.0
  O  O13  1  0.258  0.336  0.670  1.0
  O  O14  1  0.242  0.336  0.170  1.0
  O  O15  1  0.742  0.664  0.330  1.0
  O  O16  1  0.822  0.143  0.864  1.0
  O  O17  1  0.322  0.857  0.636  1.0
  O  O18  1  0.178  0.857  0.136  1.0
  O  O19  1  0.678  0.143  0.364  1.0
  O  O20  1  0.829  0.248  0.072  1.0
  O  O21  1  0.329  0.752  0.428  1.0
  O  O22  1  0.171  0.752  0.928  1.0
  O  O23  1  0.671  0.248  0.572  1.0
  O  O24  1  0.006  0.290  0.418  1.0
  O  O25  1  0.506  0.710  0.082  1.0
  O  O26  1  0.994  0.710  0.582  1.0
  O  O27  1  0.494  0.290  0.918  1.0
[/CIF]
.