The material structure described by BaV2Ni3(HO5)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra and edges with four equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. H(1) is bonded in a distorted linear geometry to 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 4-coordinate geometry to one Ba(1), one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one V(1), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ni(1), two equivalent Ni(2), and one H(1) atom. is represented by the CIF file [CIF]
data_BaV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.966
_cell_length_c   7.830
_cell_angle_alpha   67.689
_cell_angle_beta   67.699
_cell_angle_gamma   60.131
_symmetry_Int_Tables_number   1
_cell_volume   216.368
_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  0.000  0.500  0.500  1.0
  V  V1  1  0.583  0.089  0.745  1.0
  V  V2  1  0.417  0.911  0.255  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  H  H6  1  0.266  0.745  0.723  1.0
  H  H7  1  0.734  0.255  0.277  1.0
  O  O8  1  0.230  0.223  0.824  1.0
  O  O9  1  0.723  0.223  0.824  1.0
  O  O10  1  0.770  0.777  0.176  1.0
  O  O11  1  0.277  0.777  0.176  1.0
  O  O12  1  0.724  0.737  0.815  1.0
  O  O13  1  0.276  0.263  0.185  1.0
  O  O14  1  0.345  0.814  0.496  1.0
  O  O15  1  0.655  0.186  0.504  1.0
  O  O16  1  0.213  0.710  0.865  1.0
  O  O17  1  0.787  0.290  0.135  1.0
[/CIF]
.
The material structure described by BaV2Ni3(HO5)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra and edges with four equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. H(1) is bonded in a distorted linear geometry to 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 4-coordinate geometry to one Ba(1), one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one V(1), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ni(1), two equivalent Ni(2), and one H(1) atom. is represented by the CIF file [CIF]
data_BaV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.966
_cell_length_c   7.830
_cell_angle_alpha   67.689
_cell_angle_beta   67.699
_cell_angle_gamma   60.131
_symmetry_Int_Tables_number   1
_cell_volume   216.368
_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  0.000  0.500  0.500  1.0
  V  V1  1  0.583  0.089  0.745  1.0
  V  V2  1  0.417  0.911  0.255  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  H  H6  1  0.266  0.745  0.723  1.0
  H  H7  1  0.734  0.255  0.277  1.0
  O  O8  1  0.230  0.223  0.824  1.0
  O  O9  1  0.723  0.223  0.824  1.0
  O  O10  1  0.770  0.777  0.176  1.0
  O  O11  1  0.277  0.777  0.176  1.0
  O  O12  1  0.724  0.737  0.815  1.0
  O  O13  1  0.276  0.263  0.185  1.0
  O  O14  1  0.345  0.814  0.496  1.0
  O  O15  1  0.655  0.186  0.504  1.0
  O  O16  1  0.213  0.710  0.865  1.0
  O  O17  1  0.787  0.290  0.135  1.0
[/CIF]
.