The material described by Ba2V3HO9 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), three equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third V site, V(3) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), one V(3), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent V(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2) and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V3HO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.152
_cell_length_b   7.890
_cell_length_c   9.237
_cell_angle_alpha   112.982
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   412.761
_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  0.750  0.323  0.413  1.0
  Ba  Ba1  1  0.250  0.677  0.587  1.0
  Ba  Ba2  1  0.750  0.739  0.246  1.0
  Ba  Ba3  1  0.250  0.261  0.754  1.0
  V  V4  1  0.500  0.000  0.000  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  V  V6  1  0.250  0.050  0.334  1.0
  V  V7  1  0.750  0.950  0.666  1.0
  V  V8  1  0.750  0.564  0.831  1.0
  V  V9  1  0.250  0.436  0.169  1.0
  H  H10  1  0.750  0.276  0.023  1.0
  H  H11  1  0.250  0.724  0.977  1.0
  O  O12  1  0.488  0.010  0.219  1.0
  O  O13  1  0.988  0.990  0.781  1.0
  O  O14  1  0.512  0.990  0.781  1.0
  O  O15  1  0.012  0.010  0.219  1.0
  O  O16  1  0.529  0.503  0.711  1.0
  O  O17  1  0.029  0.497  0.289  1.0
  O  O18  1  0.471  0.497  0.289  1.0
  O  O19  1  0.971  0.503  0.711  1.0
  O  O20  1  0.750  0.808  0.954  1.0
  O  O21  1  0.250  0.192  0.046  1.0
  O  O22  1  0.250  0.273  0.459  1.0
  O  O23  1  0.750  0.727  0.541  1.0
  O  O24  1  0.750  0.175  0.062  1.0
  O  O25  1  0.250  0.825  0.938  1.0
  O  O26  1  0.250  0.922  0.443  1.0
  O  O27  1  0.750  0.078  0.557  1.0
  O  O28  1  0.750  0.445  0.949  1.0
  O  O29  1  0.250  0.555  0.051  1.0
[/CIF]
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The material described by Ba2V3HO9 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), three equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third V site, V(3) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), one V(3), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent V(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2) and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V3HO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.152
_cell_length_b   7.890
_cell_length_c   9.237
_cell_angle_alpha   112.982
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   412.761
_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  0.750  0.323  0.413  1.0
  Ba  Ba1  1  0.250  0.677  0.587  1.0
  Ba  Ba2  1  0.750  0.739  0.246  1.0
  Ba  Ba3  1  0.250  0.261  0.754  1.0
  V  V4  1  0.500  0.000  0.000  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  V  V6  1  0.250  0.050  0.334  1.0
  V  V7  1  0.750  0.950  0.666  1.0
  V  V8  1  0.750  0.564  0.831  1.0
  V  V9  1  0.250  0.436  0.169  1.0
  H  H10  1  0.750  0.276  0.023  1.0
  H  H11  1  0.250  0.724  0.977  1.0
  O  O12  1  0.488  0.010  0.219  1.0
  O  O13  1  0.988  0.990  0.781  1.0
  O  O14  1  0.512  0.990  0.781  1.0
  O  O15  1  0.012  0.010  0.219  1.0
  O  O16  1  0.529  0.503  0.711  1.0
  O  O17  1  0.029  0.497  0.289  1.0
  O  O18  1  0.471  0.497  0.289  1.0
  O  O19  1  0.971  0.503  0.711  1.0
  O  O20  1  0.750  0.808  0.954  1.0
  O  O21  1  0.250  0.192  0.046  1.0
  O  O22  1  0.250  0.273  0.459  1.0
  O  O23  1  0.750  0.727  0.541  1.0
  O  O24  1  0.750  0.175  0.062  1.0
  O  O25  1  0.250  0.825  0.938  1.0
  O  O26  1  0.250  0.922  0.443  1.0
  O  O27  1  0.750  0.078  0.557  1.0
  O  O28  1  0.750  0.445  0.949  1.0
  O  O29  1  0.250  0.555  0.051  1.0
[/CIF]
.