The material structure described by Li3V4NiO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-67°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the fourth V site, V(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. Ni(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(3), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(3), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(4), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one V(1), one V(4), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one V(1), one V(3), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_Li3V4NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.390
_cell_length_b   10.753
_cell_length_c   9.518
_cell_angle_alpha   27.805
_cell_angle_beta   50.291
_cell_angle_gamma   55.719
_symmetry_Int_Tables_number   1
_cell_volume   197.939
_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  0.287  0.499  0.287  1.0
  Li  Li1  1  0.791  0.002  0.780  1.0
  Li  Li2  1  0.781  0.496  0.792  1.0
  V  V3  1  0.018  0.001  1.000  1.0
  V  V4  1  0.990  0.491  0.017  1.0
  V  V5  1  0.491  0.994  0.519  1.0
  V  V6  1  0.513  0.502  0.498  1.0
  Ni  Ni7  1  0.292  0.002  0.294  1.0
  O  O8  1  0.360  0.305  0.109  1.0
  O  O9  1  0.226  0.117  0.618  1.0
  O  O10  1  0.110  0.309  0.731  1.0
  O  O11  1  0.855  0.181  0.234  1.0
  O  O12  1  0.351  0.810  0.110  1.0
  O  O13  1  0.715  0.386  0.354  1.0
  O  O14  1  0.232  0.631  0.594  1.0
  O  O15  1  0.598  0.189  0.856  1.0
  O  O16  1  0.129  0.825  0.709  1.0
  O  O17  1  0.852  0.690  0.229  1.0
  O  O18  1  0.730  0.877  0.348  1.0
  O  O19  1  0.611  0.691  0.850  1.0
[/CIF]
.
The material structure described by Li3V4NiO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-67°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the fourth V site, V(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. Ni(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(3), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(3), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one V(2), one V(4), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one V(1), one V(4), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one V(1), one V(3), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_Li3V4NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.390
_cell_length_b   10.753
_cell_length_c   9.518
_cell_angle_alpha   27.805
_cell_angle_beta   50.291
_cell_angle_gamma   55.719
_symmetry_Int_Tables_number   1
_cell_volume   197.939
_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  0.287  0.499  0.287  1.0
  Li  Li1  1  0.791  0.002  0.780  1.0
  Li  Li2  1  0.781  0.496  0.792  1.0
  V  V3  1  0.018  0.001  1.000  1.0
  V  V4  1  0.990  0.491  0.017  1.0
  V  V5  1  0.491  0.994  0.519  1.0
  V  V6  1  0.513  0.502  0.498  1.0
  Ni  Ni7  1  0.292  0.002  0.294  1.0
  O  O8  1  0.360  0.305  0.109  1.0
  O  O9  1  0.226  0.117  0.618  1.0
  O  O10  1  0.110  0.309  0.731  1.0
  O  O11  1  0.855  0.181  0.234  1.0
  O  O12  1  0.351  0.810  0.110  1.0
  O  O13  1  0.715  0.386  0.354  1.0
  O  O14  1  0.232  0.631  0.594  1.0
  O  O15  1  0.598  0.189  0.856  1.0
  O  O16  1  0.129  0.825  0.709  1.0
  O  O17  1  0.852  0.690  0.229  1.0
  O  O18  1  0.730  0.877  0.348  1.0
  O  O19  1  0.611  0.691  0.850  1.0
[/CIF]
.