The material structure described by Ba2V3P6HO22 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(8), one O(9), and three equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(3)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(11), one O(2), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-56°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-49°. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. There are eleven inequivalent O sites. In the first O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one P(1), and one H(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and one P(1) atom. In the sixth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one V(1), and one P(2) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and one P(3) atom. In the eleventh O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V3P6HO22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.921
_cell_length_b   8.034
_cell_length_c   11.484
_cell_angle_alpha   88.702
_cell_angle_beta   89.223
_cell_angle_gamma   87.057
_symmetry_Int_Tables_number   1
_cell_volume   453.258
_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  0.729  0.006  0.177  1.0
  Ba  Ba1  1  0.271  0.994  0.823  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.718  0.494  0.203  1.0
  V  V4  1  0.282  0.506  0.797  1.0
  P  P5  1  0.182  0.706  0.051  1.0
  P  P6  1  0.818  0.294  0.949  1.0
  P  P7  1  0.234  0.302  0.343  1.0
  P  P8  1  0.766  0.698  0.657  1.0
  P  P9  1  0.528  0.757  0.426  1.0
  P  P10  1  0.472  0.243  0.574  1.0
  H  H11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.921  0.681  0.125  1.0
  O  O13  1  0.079  0.319  0.875  1.0
  O  O14  1  0.409  0.566  0.086  1.0
  O  O15  1  0.591  0.434  0.914  1.0
  O  O16  1  0.270  0.885  0.071  1.0
  O  O17  1  0.730  0.115  0.929  1.0
  O  O18  1  0.136  0.682  0.920  1.0
  O  O19  1  0.864  0.318  0.080  1.0
  O  O20  1  0.136  0.123  0.347  1.0
  O  O21  1  0.864  0.877  0.653  1.0
  O  O22  1  0.016  0.435  0.310  1.0
  O  O23  1  0.984  0.565  0.690  1.0
  O  O24  1  0.677  0.646  0.528  1.0
  O  O25  1  0.323  0.354  0.472  1.0
  O  O26  1  0.489  0.305  0.263  1.0
  O  O27  1  0.511  0.695  0.737  1.0
  O  O28  1  0.695  0.914  0.407  1.0
  O  O29  1  0.305  0.086  0.593  1.0
  O  O30  1  0.236  0.797  0.465  1.0
  O  O31  1  0.764  0.203  0.535  1.0
  O  O32  1  0.540  0.659  0.315  1.0
  O  O33  1  0.460  0.341  0.685  1.0
[/CIF]
.
The material structure described by Ba2V3P6HO22 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(8), one O(9), and three equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(3)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(11), one O(2), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-56°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-49°. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. There are eleven inequivalent O sites. In the first O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one P(1), and one H(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and one P(1) atom. In the sixth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one V(1), and one P(2) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and one P(3) atom. In the eleventh O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V3P6HO22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.921
_cell_length_b   8.034
_cell_length_c   11.484
_cell_angle_alpha   88.702
_cell_angle_beta   89.223
_cell_angle_gamma   87.057
_symmetry_Int_Tables_number   1
_cell_volume   453.258
_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  0.729  0.006  0.177  1.0
  Ba  Ba1  1  0.271  0.994  0.823  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.718  0.494  0.203  1.0
  V  V4  1  0.282  0.506  0.797  1.0
  P  P5  1  0.182  0.706  0.051  1.0
  P  P6  1  0.818  0.294  0.949  1.0
  P  P7  1  0.234  0.302  0.343  1.0
  P  P8  1  0.766  0.698  0.657  1.0
  P  P9  1  0.528  0.757  0.426  1.0
  P  P10  1  0.472  0.243  0.574  1.0
  H  H11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.921  0.681  0.125  1.0
  O  O13  1  0.079  0.319  0.875  1.0
  O  O14  1  0.409  0.566  0.086  1.0
  O  O15  1  0.591  0.434  0.914  1.0
  O  O16  1  0.270  0.885  0.071  1.0
  O  O17  1  0.730  0.115  0.929  1.0
  O  O18  1  0.136  0.682  0.920  1.0
  O  O19  1  0.864  0.318  0.080  1.0
  O  O20  1  0.136  0.123  0.347  1.0
  O  O21  1  0.864  0.877  0.653  1.0
  O  O22  1  0.016  0.435  0.310  1.0
  O  O23  1  0.984  0.565  0.690  1.0
  O  O24  1  0.677  0.646  0.528  1.0
  O  O25  1  0.323  0.354  0.472  1.0
  O  O26  1  0.489  0.305  0.263  1.0
  O  O27  1  0.511  0.695  0.737  1.0
  O  O28  1  0.695  0.914  0.407  1.0
  O  O29  1  0.305  0.086  0.593  1.0
  O  O30  1  0.236  0.797  0.465  1.0
  O  O31  1  0.764  0.203  0.535  1.0
  O  O32  1  0.540  0.659  0.315  1.0
  O  O33  1  0.460  0.341  0.685  1.0
[/CIF]
.