The compound described by Ba5(VO4)3(OH) crystallizes in the hexagonal P6_3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), 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. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the second O site, O(5) is bonded in a single-bond geometry to three equivalent Ba(3) and one H(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5V3HO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.912
_cell_length_b   10.538
_cell_length_c   10.538
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   760.936
_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  0.500  0.667  0.333  1.0
  Ba  Ba1  1  1.000  0.333  0.667  1.0
  Ba  Ba2  1  0.501  0.333  0.667  1.0
  Ba  Ba3  1  0.001  0.667  0.333  1.0
  Ba  Ba4  1  0.750  0.244  0.984  1.0
  Ba  Ba5  1  0.750  0.016  0.261  1.0
  Ba  Ba6  1  0.750  0.739  0.756  1.0
  Ba  Ba7  1  0.250  0.756  0.016  1.0
  Ba  Ba8  1  0.250  0.984  0.739  1.0
  Ba  Ba9  1  0.250  0.261  0.244  1.0
  V  V10  1  0.749  0.964  0.598  1.0
  V  V11  1  0.749  0.402  0.366  1.0
  V  V12  1  0.749  0.634  0.036  1.0
  V  V13  1  0.249  0.036  0.402  1.0
  V  V14  1  0.249  0.598  0.634  1.0
  V  V15  1  0.249  0.366  0.964  1.0
  H  H16  1  0.573  0.000  0.000  1.0
  H  H17  1  0.073  1.000  1.000  1.0
  O  O18  1  0.753  0.873  0.409  1.0
  O  O19  1  0.753  0.591  0.464  1.0
  O  O20  1  0.753  0.536  0.127  1.0
  O  O21  1  0.253  0.127  0.591  1.0
  O  O22  1  0.253  0.409  0.536  1.0
  O  O23  1  0.253  0.464  0.873  1.0
  O  O24  1  0.574  0.904  0.648  1.0
  O  O25  1  0.574  0.352  0.256  1.0
  O  O26  1  0.574  0.744  0.096  1.0
  O  O27  1  0.074  0.096  0.352  1.0
  O  O28  1  0.074  0.648  0.744  1.0
  O  O29  1  0.074  0.256  0.904  1.0
  O  O30  1  0.423  0.091  0.344  1.0
  O  O31  1  0.423  0.656  0.747  1.0
  O  O32  1  0.423  0.253  0.909  1.0
  O  O33  1  0.923  0.909  0.656  1.0
  O  O34  1  0.923  0.344  0.253  1.0
  O  O35  1  0.923  0.747  0.091  1.0
  O  O36  1  0.748  0.152  0.672  1.0
  O  O37  1  0.748  0.328  0.481  1.0
  O  O38  1  0.748  0.519  0.848  1.0
  O  O39  1  0.248  0.848  0.328  1.0
  O  O40  1  0.248  0.672  0.519  1.0
  O  O41  1  0.248  0.481  0.152  1.0
  O  O42  1  0.695  0.000  0.000  1.0
  O  O43  1  0.195  1.000  1.000  1.0
[/CIF]
.
The compound described by Ba5(VO4)3(OH) crystallizes in the hexagonal P6_3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), 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. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the second O site, O(5) is bonded in a single-bond geometry to three equivalent Ba(3) and one H(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5V3HO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.912
_cell_length_b   10.538
_cell_length_c   10.538
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   760.936
_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  0.500  0.667  0.333  1.0
  Ba  Ba1  1  1.000  0.333  0.667  1.0
  Ba  Ba2  1  0.501  0.333  0.667  1.0
  Ba  Ba3  1  0.001  0.667  0.333  1.0
  Ba  Ba4  1  0.750  0.244  0.984  1.0
  Ba  Ba5  1  0.750  0.016  0.261  1.0
  Ba  Ba6  1  0.750  0.739  0.756  1.0
  Ba  Ba7  1  0.250  0.756  0.016  1.0
  Ba  Ba8  1  0.250  0.984  0.739  1.0
  Ba  Ba9  1  0.250  0.261  0.244  1.0
  V  V10  1  0.749  0.964  0.598  1.0
  V  V11  1  0.749  0.402  0.366  1.0
  V  V12  1  0.749  0.634  0.036  1.0
  V  V13  1  0.249  0.036  0.402  1.0
  V  V14  1  0.249  0.598  0.634  1.0
  V  V15  1  0.249  0.366  0.964  1.0
  H  H16  1  0.573  0.000  0.000  1.0
  H  H17  1  0.073  1.000  1.000  1.0
  O  O18  1  0.753  0.873  0.409  1.0
  O  O19  1  0.753  0.591  0.464  1.0
  O  O20  1  0.753  0.536  0.127  1.0
  O  O21  1  0.253  0.127  0.591  1.0
  O  O22  1  0.253  0.409  0.536  1.0
  O  O23  1  0.253  0.464  0.873  1.0
  O  O24  1  0.574  0.904  0.648  1.0
  O  O25  1  0.574  0.352  0.256  1.0
  O  O26  1  0.574  0.744  0.096  1.0
  O  O27  1  0.074  0.096  0.352  1.0
  O  O28  1  0.074  0.648  0.744  1.0
  O  O29  1  0.074  0.256  0.904  1.0
  O  O30  1  0.423  0.091  0.344  1.0
  O  O31  1  0.423  0.656  0.747  1.0
  O  O32  1  0.423  0.253  0.909  1.0
  O  O33  1  0.923  0.909  0.656  1.0
  O  O34  1  0.923  0.344  0.253  1.0
  O  O35  1  0.923  0.747  0.091  1.0
  O  O36  1  0.748  0.152  0.672  1.0
  O  O37  1  0.748  0.328  0.481  1.0
  O  O38  1  0.748  0.519  0.848  1.0
  O  O39  1  0.248  0.848  0.328  1.0
  O  O40  1  0.248  0.672  0.519  1.0
  O  O41  1  0.248  0.481  0.152  1.0
  O  O42  1  0.695  0.000  0.000  1.0
  O  O43  1  0.195  1.000  1.000  1.0
[/CIF]
.