The structure described by LiBaV2Ni3(HO5)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and faces with two equivalent V(1)O4 tetrahedra. 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 distorted VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. 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, edges with two equivalent Li(1)O6 octahedra, 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 Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. 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 Li(1), 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 5-coordinate geometry to one Li(1), 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 card [CIF]
data_BaLiV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.893
_cell_length_b   5.948
_cell_length_c   8.093
_cell_angle_alpha   68.924
_cell_angle_beta   68.649
_cell_angle_gamma   60.305
_symmetry_Int_Tables_number   1
_cell_volume   223.836
_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
  Li  Li1  1  0.500  0.000  0.000  1.0
  V  V2  1  0.600  0.096  0.703  1.0
  V  V3  1  0.400  0.904  0.297  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  0.255  0.750  0.741  1.0
  H  H8  1  0.745  0.250  0.259  1.0
  O  O9  1  0.245  0.218  0.817  1.0
  O  O10  1  0.719  0.218  0.817  1.0
  O  O11  1  0.755  0.782  0.183  1.0
  O  O12  1  0.281  0.782  0.183  1.0
  O  O13  1  0.719  0.748  0.814  1.0
  O  O14  1  0.281  0.252  0.186  1.0
  O  O15  1  0.330  0.811  0.529  1.0
  O  O16  1  0.670  0.189  0.471  1.0
  O  O17  1  0.207  0.708  0.878  1.0
  O  O18  1  0.793  0.292  0.122  1.0
[/CIF]
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The structure described by LiBaV2Ni3(HO5)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and faces with two equivalent V(1)O4 tetrahedra. 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 distorted VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. 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, edges with two equivalent Li(1)O6 octahedra, 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 Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. 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 Li(1), 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 5-coordinate geometry to one Li(1), 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 card [CIF]
data_BaLiV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.893
_cell_length_b   5.948
_cell_length_c   8.093
_cell_angle_alpha   68.924
_cell_angle_beta   68.649
_cell_angle_gamma   60.305
_symmetry_Int_Tables_number   1
_cell_volume   223.836
_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
  Li  Li1  1  0.500  0.000  0.000  1.0
  V  V2  1  0.600  0.096  0.703  1.0
  V  V3  1  0.400  0.904  0.297  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  0.255  0.750  0.741  1.0
  H  H8  1  0.745  0.250  0.259  1.0
  O  O9  1  0.245  0.218  0.817  1.0
  O  O10  1  0.719  0.218  0.817  1.0
  O  O11  1  0.755  0.782  0.183  1.0
  O  O12  1  0.281  0.782  0.183  1.0
  O  O13  1  0.719  0.748  0.814  1.0
  O  O14  1  0.281  0.252  0.186  1.0
  O  O15  1  0.330  0.811  0.529  1.0
  O  O16  1  0.670  0.189  0.471  1.0
  O  O17  1  0.207  0.708  0.878  1.0
  O  O18  1  0.793  0.292  0.122  1.0
[/CIF]
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