The crystal structure described by LiBaV2Ni3(HO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one H(1), one O(5), one O(7), one O(8), and one O(9) 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(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. 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 VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. 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, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(2), one O(4), 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, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(9) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(10) and one O(8) 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 3-coordinate geometry to 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 3-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), 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 Ba(1), one V(2), one Ni(2), and one Ni(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), one Ni(2), one Ni(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one Ni(3), and one H(2) atom. is represented by the CIF card [CIF]
data_BaLiV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.028
_cell_length_b   5.998
_cell_length_c   7.899
_cell_angle_alpha   65.897
_cell_angle_beta   68.118
_cell_angle_gamma   60.499
_symmetry_Int_Tables_number   1
_cell_volume   221.566
_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  0.096  0.470  0.492  1.0
  Li  Li1  1  0.524  0.794  0.642  1.0
  V  V2  1  0.587  0.107  0.745  1.0
  V  V3  1  0.430  0.910  0.244  1.0
  Ni  Ni4  1  0.007  0.021  0.991  1.0
  Ni  Ni5  1  0.003  0.505  0.004  1.0
  Ni  Ni6  1  0.518  0.501  0.994  1.0
  H  H7  1  0.196  0.765  0.729  1.0
  H  H8  1  0.736  0.223  0.282  1.0
  O  O9  1  0.229  0.246  0.833  1.0
  O  O10  1  0.740  0.261  0.799  1.0
  O  O11  1  0.772  0.780  0.178  1.0
  O  O12  1  0.298  0.779  0.162  1.0
  O  O13  1  0.730  0.734  0.823  1.0
  O  O14  1  0.297  0.263  0.174  1.0
  O  O15  1  0.331  0.804  0.489  1.0
  O  O16  1  0.590  0.134  0.510  1.0
  O  O17  1  0.211  0.734  0.858  1.0
  O  O18  1  0.797  0.283  0.141  1.0
[/CIF]
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The crystal structure described by LiBaV2Ni3(HO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one H(1), one O(5), one O(7), one O(8), and one O(9) 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(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. 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 VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. 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, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(2), one O(4), 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, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(9) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(10) and one O(8) 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 3-coordinate geometry to 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 3-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), 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 Ba(1), one V(2), one Ni(2), and one Ni(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), one Ni(2), one Ni(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one Ni(3), and one H(2) atom. is represented by the CIF card [CIF]
data_BaLiV2Ni3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.028
_cell_length_b   5.998
_cell_length_c   7.899
_cell_angle_alpha   65.897
_cell_angle_beta   68.118
_cell_angle_gamma   60.499
_symmetry_Int_Tables_number   1
_cell_volume   221.566
_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  0.096  0.470  0.492  1.0
  Li  Li1  1  0.524  0.794  0.642  1.0
  V  V2  1  0.587  0.107  0.745  1.0
  V  V3  1  0.430  0.910  0.244  1.0
  Ni  Ni4  1  0.007  0.021  0.991  1.0
  Ni  Ni5  1  0.003  0.505  0.004  1.0
  Ni  Ni6  1  0.518  0.501  0.994  1.0
  H  H7  1  0.196  0.765  0.729  1.0
  H  H8  1  0.736  0.223  0.282  1.0
  O  O9  1  0.229  0.246  0.833  1.0
  O  O10  1  0.740  0.261  0.799  1.0
  O  O11  1  0.772  0.780  0.178  1.0
  O  O12  1  0.298  0.779  0.162  1.0
  O  O13  1  0.730  0.734  0.823  1.0
  O  O14  1  0.297  0.263  0.174  1.0
  O  O15  1  0.331  0.804  0.489  1.0
  O  O16  1  0.590  0.134  0.510  1.0
  O  O17  1  0.211  0.734  0.858  1.0
  O  O18  1  0.797  0.283  0.141  1.0
[/CIF]
.