The structure described by BaCaV2Ni3(HO5)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. V(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. H(1) is bonded in a 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 5-coordinate geometry to one Ba(1), one Ca(1), one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one V(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one V(1), and one H(1) atom. In the fourth O site, O(4) is bonded to one Ni(1), two equivalent Ni(2), and one H(1) atom to form distorted corner-sharing ONi3H tetrahedra. is represented by the CIF card [CIF]
data_BaCaV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.986
_cell_length_b   6.297
_cell_length_c   8.126
_cell_angle_alpha   73.445
_cell_angle_beta   68.388
_cell_angle_gamma   61.622
_symmetry_Int_Tables_number   1
_cell_volume   248.239
_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
  Ca  Ca1  1  0.500  0.000  0.000  1.0
  V  V2  1  0.584  0.174  0.658  1.0
  V  V3  1  0.416  0.826  0.342  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.000  1.0
  H  H7  1  0.257  0.723  0.762  1.0
  H  H8  1  0.743  0.277  0.238  1.0
  O  O9  1  0.245  0.240  0.794  1.0
  O  O10  1  0.720  0.240  0.794  1.0
  O  O11  1  0.755  0.760  0.206  1.0
  O  O12  1  0.280  0.760  0.206  1.0
  O  O13  1  0.720  0.864  0.697  1.0
  O  O14  1  0.280  0.136  0.303  1.0
  O  O15  1  0.361  0.715  0.562  1.0
  O  O16  1  0.639  0.285  0.438  1.0
  O  O17  1  0.198  0.706  0.898  1.0
  O  O18  1  0.802  0.294  0.102  1.0
[/CIF]
.
The structure described by BaCaV2Ni3(HO5)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. V(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. H(1) is bonded in a 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 5-coordinate geometry to one Ba(1), one Ca(1), one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one V(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one V(1), and one H(1) atom. In the fourth O site, O(4) is bonded to one Ni(1), two equivalent Ni(2), and one H(1) atom to form distorted corner-sharing ONi3H tetrahedra. is represented by the CIF card [CIF]
data_BaCaV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.986
_cell_length_b   6.297
_cell_length_c   8.126
_cell_angle_alpha   73.445
_cell_angle_beta   68.388
_cell_angle_gamma   61.622
_symmetry_Int_Tables_number   1
_cell_volume   248.239
_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
  Ca  Ca1  1  0.500  0.000  0.000  1.0
  V  V2  1  0.584  0.174  0.658  1.0
  V  V3  1  0.416  0.826  0.342  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.000  1.0
  H  H7  1  0.257  0.723  0.762  1.0
  H  H8  1  0.743  0.277  0.238  1.0
  O  O9  1  0.245  0.240  0.794  1.0
  O  O10  1  0.720  0.240  0.794  1.0
  O  O11  1  0.755  0.760  0.206  1.0
  O  O12  1  0.280  0.760  0.206  1.0
  O  O13  1  0.720  0.864  0.697  1.0
  O  O14  1  0.280  0.136  0.303  1.0
  O  O15  1  0.361  0.715  0.562  1.0
  O  O16  1  0.639  0.285  0.438  1.0
  O  O17  1  0.198  0.706  0.898  1.0
  O  O18  1  0.802  0.294  0.102  1.0
[/CIF]
.