The material structure described by LiBaV2Ni3(HO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Ni(3), one O(10), one O(2), one O(3), and one O(6) atom. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form distorted VO4 tetrahedra that share corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(2), one O(4), and one O(9) atom. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra and corners with two equivalent V(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to one Li(1), one O(10), one O(2), one O(4), one O(5), and one O(9) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(7) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. There are ten 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 5-coordinate geometry to one Li(1), one Ba(1), one V(1), one Ni(1), and one Ni(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded to one Ba(1), one V(2), one Ni(1), and one Ni(3) atom to form distorted edge-sharing OBaVNi2 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one V(1), one Ni(2), and one Ni(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(2), and one Ni(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1) and one V(1) atom. In the ninth O site, O(9) is bonded to one Ni(1), one Ni(2), one Ni(3), and one H(1) atom to form distorted edge-sharing ONi3H tetrahedra. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), one Ni(2), one Ni(3), and one H(2) atom. is represented by the CIF file [CIF]
data_BaLiV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.219
_cell_length_c   7.816
_cell_angle_alpha   68.487
_cell_angle_beta   67.920
_cell_angle_gamma   57.952
_symmetry_Int_Tables_number   1
_cell_volume   229.642
_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  0.945  0.515  0.483  1.0
  Li  Li1  1  0.602  0.133  0.110  1.0
  V  V2  1  0.597  0.092  0.739  1.0
  V  V3  1  0.379  0.880  0.285  1.0
  Ni  Ni4  1  0.042  0.013  0.975  1.0
  Ni  Ni5  1  0.005  0.505  0.008  1.0
  Ni  Ni6  1  0.507  0.560  0.976  1.0
  H  H7  1  0.267  0.737  0.721  1.0
  H  H8  1  0.758  0.259  0.261  1.0
  O  O9  1  0.249  0.226  0.810  1.0
  O  O10  1  0.717  0.225  0.833  1.0
  O  O11  1  0.742  0.778  0.175  1.0
  O  O12  1  0.251  0.766  0.177  1.0
  O  O13  1  0.730  0.748  0.812  1.0
  O  O14  1  0.246  0.243  0.202  1.0
  O  O15  1  0.388  0.773  0.521  1.0
  O  O16  1  0.702  0.162  0.501  1.0
  O  O17  1  0.209  0.710  0.866  1.0
  O  O18  1  0.789  0.300  0.120  1.0
[/CIF]
.
The material structure described by LiBaV2Ni3(HO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Ni(3), one O(10), one O(2), one O(3), and one O(6) atom. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form distorted VO4 tetrahedra that share corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(2), one O(4), and one O(9) atom. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra and corners with two equivalent V(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to one Li(1), one O(10), one O(2), one O(4), one O(5), and one O(9) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(7) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. There are ten 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 5-coordinate geometry to one Li(1), one Ba(1), one V(1), one Ni(1), and one Ni(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded to one Ba(1), one V(2), one Ni(1), and one Ni(3) atom to form distorted edge-sharing OBaVNi2 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one V(1), one Ni(2), and one Ni(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(2), and one Ni(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1) and one V(1) atom. In the ninth O site, O(9) is bonded to one Ni(1), one Ni(2), one Ni(3), and one H(1) atom to form distorted edge-sharing ONi3H tetrahedra. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), one Ni(2), one Ni(3), and one H(2) atom. is represented by the CIF file [CIF]
data_BaLiV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.219
_cell_length_c   7.816
_cell_angle_alpha   68.487
_cell_angle_beta   67.920
_cell_angle_gamma   57.952
_symmetry_Int_Tables_number   1
_cell_volume   229.642
_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  0.945  0.515  0.483  1.0
  Li  Li1  1  0.602  0.133  0.110  1.0
  V  V2  1  0.597  0.092  0.739  1.0
  V  V3  1  0.379  0.880  0.285  1.0
  Ni  Ni4  1  0.042  0.013  0.975  1.0
  Ni  Ni5  1  0.005  0.505  0.008  1.0
  Ni  Ni6  1  0.507  0.560  0.976  1.0
  H  H7  1  0.267  0.737  0.721  1.0
  H  H8  1  0.758  0.259  0.261  1.0
  O  O9  1  0.249  0.226  0.810  1.0
  O  O10  1  0.717  0.225  0.833  1.0
  O  O11  1  0.742  0.778  0.175  1.0
  O  O12  1  0.251  0.766  0.177  1.0
  O  O13  1  0.730  0.748  0.812  1.0
  O  O14  1  0.246  0.243  0.202  1.0
  O  O15  1  0.388  0.773  0.521  1.0
  O  O16  1  0.702  0.162  0.501  1.0
  O  O17  1  0.209  0.710  0.866  1.0
  O  O18  1  0.789  0.300  0.120  1.0
[/CIF]
.