The material described by LiV4(NiO6)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(12), one O(4), one O(6), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent V(4)O4 tetrahedra, and  a cornercorner with one V(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-64°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-68°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form distorted NiO6 octahedra that share  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one V(2)O5 trigonal bipyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and edges with two equivalent Ni(1)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(2) and one Ni(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one V(3), one Ni(1), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one V(4) and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted tetrahedral geometry to one Li(1), one V(4), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV4(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.887
_cell_length_b   6.729
_cell_length_c   5.753
_cell_angle_alpha   73.304
_cell_angle_beta   103.420
_cell_angle_gamma   98.162
_symmetry_Int_Tables_number   1
_cell_volume   247.597
_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
  Li  Li0  1  0.269  0.412  0.324  1.0
  V  V1  1  0.199  0.633  0.736  1.0
  V  V2  1  0.391  0.861  0.199  1.0
  V  V3  1  0.613  0.201  0.771  1.0
  V  V4  1  0.783  0.393  0.254  1.0
  Ni  Ni5  1  0.076  0.096  0.769  1.0
  Ni  Ni6  1  0.915  0.938  0.270  1.0
  O  O7  1  0.038  0.832  0.641  1.0
  O  O8  1  0.071  0.395  0.775  1.0
  O  O9  1  0.169  0.994  0.144  1.0
  O  O10  1  0.338  0.653  0.505  1.0
  O  O11  1  0.385  0.071  0.806  1.0
  O  O12  1  0.339  0.636  0.039  1.0
  O  O13  1  0.665  0.394  0.942  1.0
  O  O14  1  0.632  0.965  0.286  1.0
  O  O15  1  0.592  0.332  0.449  1.0
  O  O16  1  0.798  0.038  0.864  1.0
  O  O17  1  0.871  0.637  0.240  1.0
  O  O18  1  0.985  0.240  0.362  1.0
[/CIF]
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The material described by LiV4(NiO6)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(12), one O(4), one O(6), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent V(4)O4 tetrahedra, and  a cornercorner with one V(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-64°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-68°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form distorted NiO6 octahedra that share  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one V(2)O5 trigonal bipyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and edges with two equivalent Ni(1)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(2) and one Ni(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one V(3), one Ni(1), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one V(4) and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted tetrahedral geometry to one Li(1), one V(4), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV4(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.887
_cell_length_b   6.729
_cell_length_c   5.753
_cell_angle_alpha   73.304
_cell_angle_beta   103.420
_cell_angle_gamma   98.162
_symmetry_Int_Tables_number   1
_cell_volume   247.597
_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
  Li  Li0  1  0.269  0.412  0.324  1.0
  V  V1  1  0.199  0.633  0.736  1.0
  V  V2  1  0.391  0.861  0.199  1.0
  V  V3  1  0.613  0.201  0.771  1.0
  V  V4  1  0.783  0.393  0.254  1.0
  Ni  Ni5  1  0.076  0.096  0.769  1.0
  Ni  Ni6  1  0.915  0.938  0.270  1.0
  O  O7  1  0.038  0.832  0.641  1.0
  O  O8  1  0.071  0.395  0.775  1.0
  O  O9  1  0.169  0.994  0.144  1.0
  O  O10  1  0.338  0.653  0.505  1.0
  O  O11  1  0.385  0.071  0.806  1.0
  O  O12  1  0.339  0.636  0.039  1.0
  O  O13  1  0.665  0.394  0.942  1.0
  O  O14  1  0.632  0.965  0.286  1.0
  O  O15  1  0.592  0.332  0.449  1.0
  O  O16  1  0.798  0.038  0.864  1.0
  O  O17  1  0.871  0.637  0.240  1.0
  O  O18  1  0.985  0.240  0.362  1.0
[/CIF]
.