The crystal structure described by Li3V4NiO12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) 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 Li(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 37-62°. 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 Li(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. 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(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2VNi trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li3V4NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.841
_cell_length_b   6.862
_cell_length_c   6.858
_cell_angle_alpha   97.755
_cell_angle_beta   73.613
_cell_angle_gamma   106.397
_symmetry_Int_Tables_number   1
_cell_volume   252.506
_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  0.750  0.092  0.092  1.0
  Li  Li1  1  0.250  0.243  0.243  1.0
  Li  Li2  1  0.750  0.760  0.760  1.0
  V  V3  1  0.269  0.389  0.801  1.0
  V  V4  1  0.231  0.801  0.389  1.0
  V  V5  1  0.767  0.199  0.611  1.0
  V  V6  1  0.733  0.610  0.199  1.0
  Ni  Ni7  1  0.250  0.911  0.911  1.0
  O  O8  1  0.645  0.015  0.784  1.0
  O  O9  1  0.855  0.784  0.014  1.0
  O  O10  1  0.822  0.096  0.372  1.0
  O  O11  1  0.678  0.372  0.096  1.0
  O  O12  1  0.161  0.215  0.983  1.0
  O  O13  1  0.339  0.983  0.215  1.0
  O  O14  1  0.565  0.363  0.641  1.0
  O  O15  1  0.935  0.641  0.363  1.0
  O  O16  1  0.061  0.354  0.638  1.0
  O  O17  1  0.439  0.638  0.354  1.0
  O  O18  1  0.328  0.631  0.904  1.0
  O  O19  1  0.172  0.904  0.631  1.0
[/CIF]
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The crystal structure described by Li3V4NiO12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) 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 Li(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 37-62°. 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 Li(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. 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(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2VNi trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li3V4NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.841
_cell_length_b   6.862
_cell_length_c   6.858
_cell_angle_alpha   97.755
_cell_angle_beta   73.613
_cell_angle_gamma   106.397
_symmetry_Int_Tables_number   1
_cell_volume   252.506
_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  0.750  0.092  0.092  1.0
  Li  Li1  1  0.250  0.243  0.243  1.0
  Li  Li2  1  0.750  0.760  0.760  1.0
  V  V3  1  0.269  0.389  0.801  1.0
  V  V4  1  0.231  0.801  0.389  1.0
  V  V5  1  0.767  0.199  0.611  1.0
  V  V6  1  0.733  0.610  0.199  1.0
  Ni  Ni7  1  0.250  0.911  0.911  1.0
  O  O8  1  0.645  0.015  0.784  1.0
  O  O9  1  0.855  0.784  0.014  1.0
  O  O10  1  0.822  0.096  0.372  1.0
  O  O11  1  0.678  0.372  0.096  1.0
  O  O12  1  0.161  0.215  0.983  1.0
  O  O13  1  0.339  0.983  0.215  1.0
  O  O14  1  0.565  0.363  0.641  1.0
  O  O15  1  0.935  0.641  0.363  1.0
  O  O16  1  0.061  0.354  0.638  1.0
  O  O17  1  0.439  0.638  0.354  1.0
  O  O18  1  0.328  0.631  0.904  1.0
  O  O19  1  0.172  0.904  0.631  1.0
[/CIF]
.