The structure described by Li2VNiO4 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Li site, Li(2) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Ni(1)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(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)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, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Ni site, Ni(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share  a cornercorner with one O(3)Li3V2Ni octahedra,  a cornercorner with one O(5)Li3V2Ni octahedra, corners with two equivalent O(4)Li3VNi2 octahedra, corners with two equivalent O(6)Li3VNi2 octahedra,  an edgeedge with one O(4)Li3VNi2 octahedra,  an edgeedge with one O(6)Li3VNi2 octahedra, edges with two equivalent O(1)Li3V2Ni octahedra, edges with two equivalent O(3)Li3V2Ni octahedra, edges with two equivalent O(5)Li3V2Ni octahedra, and edges with four equivalent O(2)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), one V(1), and two equivalent Ni(1) atoms to form OLi3VNi2 octahedra that share  a cornercorner with one O(4)Li3VNi2 octahedra,  a cornercorner with one O(6)Li3VNi2 octahedra, corners with two equivalent O(3)Li3V2Ni octahedra, corners with two equivalent O(5)Li3V2Ni octahedra,  an edgeedge with one O(3)Li3V2Ni octahedra,  an edgeedge with one O(5)Li3V2Ni octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(4)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with four equivalent O(1)Li3V2Ni octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one V(1), one V(2), and one Ni(1) atom to form OLi3V2Ni octahedra that share  a cornercorner with one O(1)Li3V2Ni octahedra,  a cornercorner with one O(3)Li3V2Ni octahedra, corners with two equivalent O(2)Li3VNi2 octahedra, corners with two equivalent O(4)Li3VNi2 octahedra,  an edgeedge with one O(3)Li3V2Ni octahedra,  an edgeedge with one O(2)Li3VNi2 octahedra, edges with two equivalent O(1)Li3V2Ni octahedra, edges with two equivalent O(4)Li3VNi2 octahedra, edges with three equivalent O(5)Li3V2Ni octahedra, and edges with three equivalent O(6)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one V(1), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share  a cornercorner with one O(2)Li3VNi2 octahedra,  a cornercorner with one O(4)Li3VNi2 octahedra, corners with two equivalent O(1)Li3V2Ni octahedra, corners with two equivalent O(3)Li3V2Ni octahedra,  an edgeedge with one O(1)Li3V2Ni octahedra,  an edgeedge with one O(4)Li3VNi2 octahedra, edges with two equivalent O(3)Li3V2Ni octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with three equivalent O(5)Li3V2Ni octahedra, and edges with three equivalent O(6)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Ni(2) atom to form OLi3V2Ni octahedra that share  a cornercorner with one O(1)Li3V2Ni octahedra,  a cornercorner with one O(6)Li3VNi2 octahedra, corners with two equivalent O(5)Li3V2Ni octahedra, corners with two equivalent O(2)Li3VNi2 octahedra,  an edgeedge with one O(2)Li3VNi2 octahedra, edges with two equivalent O(1)Li3V2Ni octahedra, edges with three equivalent O(3)Li3V2Ni octahedra, edges with three equivalent O(4)Li3VNi2 octahedra, and edges with three equivalent O(6)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share  a cornercorner with one O(5)Li3V2Ni octahedra,  a cornercorner with one O(2)Li3VNi2 octahedra, corners with two equivalent O(1)Li3V2Ni octahedra, corners with two equivalent O(6)Li3VNi2 octahedra,  an edgeedge with one O(1)Li3V2Ni octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with three equivalent O(3)Li3V2Ni octahedra, edges with three equivalent O(5)Li3V2Ni octahedra, and edges with three equivalent O(4)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.136
_cell_length_b   5.877
_cell_length_c   7.787
_cell_angle_alpha   100.733
_cell_angle_beta   108.994
_cell_angle_gamma   89.839
_symmetry_Int_Tables_number   1
_cell_volume   217.958
_cell_formula_units_Z   3
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  0.169  0.923  0.668  1.0
  Li  Li1  1  0.497  0.759  0.003  1.0
  Li  Li2  1  0.165  0.414  0.667  1.0
  Li  Li3  1  0.831  0.077  0.332  1.0
  Li  Li4  1  0.835  0.586  0.333  1.0
  Li  Li5  1  0.503  0.241  0.997  1.0
  V  V6  1  0.665  0.676  0.665  1.0
  V  V7  1  0.335  0.324  0.335  1.0
  V  V8  1  0.000  0.500  0.000  1.0
  Ni  Ni9  1  0.666  0.167  0.667  1.0
  Ni  Ni10  1  0.334  0.833  0.333  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.726  0.385  0.498  1.0
  O  O13  1  0.746  0.861  0.512  1.0
  O  O14  1  0.394  0.526  0.172  1.0
  O  O15  1  0.410  0.052  0.174  1.0
  O  O16  1  0.061  0.699  0.832  1.0
  O  O17  1  0.073  0.232  0.845  1.0
  O  O18  1  0.254  0.139  0.488  1.0
  O  O19  1  0.274  0.615  0.502  1.0
  O  O20  1  0.927  0.768  0.155  1.0
  O  O21  1  0.939  0.301  0.168  1.0
  O  O22  1  0.590  0.948  0.826  1.0
  O  O23  1  0.606  0.474  0.828  1.0
[/CIF]
.
The structure described by Li2VNiO4 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Li site, Li(2) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Ni(1)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(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)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, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Ni site, Ni(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share  a cornercorner with one O(3)Li3V2Ni octahedra,  a cornercorner with one O(5)Li3V2Ni octahedra, corners with two equivalent O(4)Li3VNi2 octahedra, corners with two equivalent O(6)Li3VNi2 octahedra,  an edgeedge with one O(4)Li3VNi2 octahedra,  an edgeedge with one O(6)Li3VNi2 octahedra, edges with two equivalent O(1)Li3V2Ni octahedra, edges with two equivalent O(3)Li3V2Ni octahedra, edges with two equivalent O(5)Li3V2Ni octahedra, and edges with four equivalent O(2)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), one V(1), and two equivalent Ni(1) atoms to form OLi3VNi2 octahedra that share  a cornercorner with one O(4)Li3VNi2 octahedra,  a cornercorner with one O(6)Li3VNi2 octahedra, corners with two equivalent O(3)Li3V2Ni octahedra, corners with two equivalent O(5)Li3V2Ni octahedra,  an edgeedge with one O(3)Li3V2Ni octahedra,  an edgeedge with one O(5)Li3V2Ni octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with two equivalent O(4)Li3VNi2 octahedra, edges with two equivalent O(6)Li3VNi2 octahedra, and edges with four equivalent O(1)Li3V2Ni octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one V(1), one V(2), and one Ni(1) atom to form OLi3V2Ni octahedra that share  a cornercorner with one O(1)Li3V2Ni octahedra,  a cornercorner with one O(3)Li3V2Ni octahedra, corners with two equivalent O(2)Li3VNi2 octahedra, corners with two equivalent O(4)Li3VNi2 octahedra,  an edgeedge with one O(3)Li3V2Ni octahedra,  an edgeedge with one O(2)Li3VNi2 octahedra, edges with two equivalent O(1)Li3V2Ni octahedra, edges with two equivalent O(4)Li3VNi2 octahedra, edges with three equivalent O(5)Li3V2Ni octahedra, and edges with three equivalent O(6)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one V(1), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share  a cornercorner with one O(2)Li3VNi2 octahedra,  a cornercorner with one O(4)Li3VNi2 octahedra, corners with two equivalent O(1)Li3V2Ni octahedra, corners with two equivalent O(3)Li3V2Ni octahedra,  an edgeedge with one O(1)Li3V2Ni octahedra,  an edgeedge with one O(4)Li3VNi2 octahedra, edges with two equivalent O(3)Li3V2Ni octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with three equivalent O(5)Li3V2Ni octahedra, and edges with three equivalent O(6)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Ni(2) atom to form OLi3V2Ni octahedra that share  a cornercorner with one O(1)Li3V2Ni octahedra,  a cornercorner with one O(6)Li3VNi2 octahedra, corners with two equivalent O(5)Li3V2Ni octahedra, corners with two equivalent O(2)Li3VNi2 octahedra,  an edgeedge with one O(2)Li3VNi2 octahedra, edges with two equivalent O(1)Li3V2Ni octahedra, edges with three equivalent O(3)Li3V2Ni octahedra, edges with three equivalent O(4)Li3VNi2 octahedra, and edges with three equivalent O(6)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Ni(1), and one Ni(2) atom to form OLi3VNi2 octahedra that share  a cornercorner with one O(5)Li3V2Ni octahedra,  a cornercorner with one O(2)Li3VNi2 octahedra, corners with two equivalent O(1)Li3V2Ni octahedra, corners with two equivalent O(6)Li3VNi2 octahedra,  an edgeedge with one O(1)Li3V2Ni octahedra, edges with two equivalent O(2)Li3VNi2 octahedra, edges with three equivalent O(3)Li3V2Ni octahedra, edges with three equivalent O(5)Li3V2Ni octahedra, and edges with three equivalent O(4)Li3VNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.136
_cell_length_b   5.877
_cell_length_c   7.787
_cell_angle_alpha   100.733
_cell_angle_beta   108.994
_cell_angle_gamma   89.839
_symmetry_Int_Tables_number   1
_cell_volume   217.958
_cell_formula_units_Z   3
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  0.169  0.923  0.668  1.0
  Li  Li1  1  0.497  0.759  0.003  1.0
  Li  Li2  1  0.165  0.414  0.667  1.0
  Li  Li3  1  0.831  0.077  0.332  1.0
  Li  Li4  1  0.835  0.586  0.333  1.0
  Li  Li5  1  0.503  0.241  0.997  1.0
  V  V6  1  0.665  0.676  0.665  1.0
  V  V7  1  0.335  0.324  0.335  1.0
  V  V8  1  0.000  0.500  0.000  1.0
  Ni  Ni9  1  0.666  0.167  0.667  1.0
  Ni  Ni10  1  0.334  0.833  0.333  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.726  0.385  0.498  1.0
  O  O13  1  0.746  0.861  0.512  1.0
  O  O14  1  0.394  0.526  0.172  1.0
  O  O15  1  0.410  0.052  0.174  1.0
  O  O16  1  0.061  0.699  0.832  1.0
  O  O17  1  0.073  0.232  0.845  1.0
  O  O18  1  0.254  0.139  0.488  1.0
  O  O19  1  0.274  0.615  0.502  1.0
  O  O20  1  0.927  0.768  0.155  1.0
  O  O21  1  0.939  0.301  0.168  1.0
  O  O22  1  0.590  0.948  0.826  1.0
  O  O23  1  0.606  0.474  0.828  1.0
[/CIF]
.