The structure described by Li2V5NiO12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(3)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-63°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-62°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLiV2Ni trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li2V5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.781
_cell_length_b   6.781
_cell_length_c   5.775
_cell_angle_alpha   74.706
_cell_angle_beta   105.294
_cell_angle_gamma   97.303
_symmetry_Int_Tables_number   1
_cell_volume   246.607
_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  0.244  0.244  0.250  1.0
  Li  Li1  1  0.745  0.745  0.750  1.0
  V  V2  1  0.084  0.084  0.750  1.0
  V  V3  1  0.202  0.608  0.768  1.0
  V  V4  1  0.392  0.802  0.263  1.0
  V  V5  1  0.608  0.202  0.732  1.0
  V  V6  1  0.802  0.392  0.237  1.0
  Ni  Ni7  1  0.908  0.908  0.250  1.0
  O  O8  1  0.021  0.797  0.660  1.0
  O  O9  1  0.098  0.357  0.809  1.0
  O  O10  1  0.202  0.982  0.136  1.0
  O  O11  1  0.376  0.659  0.568  1.0
  O  O12  1  0.357  0.098  0.691  1.0
  O  O13  1  0.353  0.624  0.067  1.0
  O  O14  1  0.659  0.376  0.932  1.0
  O  O15  1  0.636  0.909  0.308  1.0
  O  O16  1  0.624  0.353  0.433  1.0
  O  O17  1  0.797  0.021  0.840  1.0
  O  O18  1  0.909  0.636  0.192  1.0
  O  O19  1  0.982  0.202  0.364  1.0
[/CIF]
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The structure described by Li2V5NiO12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(3)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-63°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-62°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLiV2Ni trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li2V5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.781
_cell_length_b   6.781
_cell_length_c   5.775
_cell_angle_alpha   74.706
_cell_angle_beta   105.294
_cell_angle_gamma   97.303
_symmetry_Int_Tables_number   1
_cell_volume   246.607
_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  0.244  0.244  0.250  1.0
  Li  Li1  1  0.745  0.745  0.750  1.0
  V  V2  1  0.084  0.084  0.750  1.0
  V  V3  1  0.202  0.608  0.768  1.0
  V  V4  1  0.392  0.802  0.263  1.0
  V  V5  1  0.608  0.202  0.732  1.0
  V  V6  1  0.802  0.392  0.237  1.0
  Ni  Ni7  1  0.908  0.908  0.250  1.0
  O  O8  1  0.021  0.797  0.660  1.0
  O  O9  1  0.098  0.357  0.809  1.0
  O  O10  1  0.202  0.982  0.136  1.0
  O  O11  1  0.376  0.659  0.568  1.0
  O  O12  1  0.357  0.098  0.691  1.0
  O  O13  1  0.353  0.624  0.067  1.0
  O  O14  1  0.659  0.376  0.932  1.0
  O  O15  1  0.636  0.909  0.308  1.0
  O  O16  1  0.624  0.353  0.433  1.0
  O  O17  1  0.797  0.021  0.840  1.0
  O  O18  1  0.909  0.636  0.192  1.0
  O  O19  1  0.982  0.202  0.364  1.0
[/CIF]
.