The structure described by Li4VNi3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. V(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form NiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi3Ni3 octahedra that share corners with six equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, edges with two equivalent O(7)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one Ni(2), and one Ni(3) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(6)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(7)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Ni(1), and one Ni(3) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(7)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, edges with two equivalent O(7)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(8)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with two equivalent O(7)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one Ni(2), and one Ni(3) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(7)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Ni(1), and one Ni(3) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with two equivalent O(7)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4VNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.184
_cell_length_b   10.187
_cell_length_c   14.407
_cell_angle_alpha   19.460
_cell_angle_beta   19.451
_cell_angle_gamma   33.517
_symmetry_Int_Tables_number   1
_cell_volume   143.711
_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  0.993  0.003  0.500  1.0
  Li  Li1  1  1.000  0.494  0.502  1.0
  Li  Li2  1  0.499  0.993  0.505  1.0
  Li  Li3  1  0.498  0.498  0.503  1.0
  V  V4  1  0.005  0.004  0.993  1.0
  Ni  Ni5  1  0.001  0.496  0.001  1.0
  Ni  Ni6  1  0.506  0.000  0.995  1.0
  Ni  Ni7  1  0.502  0.499  0.998  1.0
  O  O8  1  0.007  0.999  0.256  1.0
  O  O9  1  0.002  0.532  0.233  1.0
  O  O10  1  0.539  0.998  0.231  1.0
  O  O11  1  0.001  0.999  0.738  1.0
  O  O12  1  0.468  0.462  0.302  1.0
  O  O13  1  0.003  0.465  0.764  1.0
  O  O14  1  0.465  0.997  0.769  1.0
  O  O15  1  0.539  0.536  0.693  1.0
[/CIF]
.
The structure described by Li4VNi3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. V(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form NiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi3Ni3 octahedra that share corners with six equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, edges with two equivalent O(7)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one Ni(2), and one Ni(3) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(6)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(7)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Ni(1), and one Ni(3) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(7)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, edges with two equivalent O(7)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(8)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with two equivalent O(7)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one Ni(2), and one Ni(3) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(7)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Ni(1), and one Ni(3) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with two equivalent O(8)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share corners with six equivalent O(5)Li3VNi2 octahedra, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni3 octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(3)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with two equivalent O(7)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4VNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.184
_cell_length_b   10.187
_cell_length_c   14.407
_cell_angle_alpha   19.460
_cell_angle_beta   19.451
_cell_angle_gamma   33.517
_symmetry_Int_Tables_number   1
_cell_volume   143.711
_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  0.993  0.003  0.500  1.0
  Li  Li1  1  1.000  0.494  0.502  1.0
  Li  Li2  1  0.499  0.993  0.505  1.0
  Li  Li3  1  0.498  0.498  0.503  1.0
  V  V4  1  0.005  0.004  0.993  1.0
  Ni  Ni5  1  0.001  0.496  0.001  1.0
  Ni  Ni6  1  0.506  0.000  0.995  1.0
  Ni  Ni7  1  0.502  0.499  0.998  1.0
  O  O8  1  0.007  0.999  0.256  1.0
  O  O9  1  0.002  0.532  0.233  1.0
  O  O10  1  0.539  0.998  0.231  1.0
  O  O11  1  0.001  0.999  0.738  1.0
  O  O12  1  0.468  0.462  0.302  1.0
  O  O13  1  0.003  0.465  0.764  1.0
  O  O14  1  0.465  0.997  0.769  1.0
  O  O15  1  0.539  0.536  0.693  1.0
[/CIF]
.