The structure described by Li5V3(NiO5)2 is High Pressure (4-7GPa) Tellurium-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 in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. There are two 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(4) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-21°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), two equivalent V(2), and one Ni(1) atom to form distorted OLi2V3Ni octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra, corners with two equivalent O(5)Li4VNi octahedra,  an edgeedge with one O(1)Li2V3Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, edges with two equivalent O(5)Li4VNi octahedra, and edges with four equivalent O(2)Li2V3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to two equivalent Li(2), one V(1), two equivalent V(2), and one Ni(1) atom to form OLi2V3Ni octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(3)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra, edges with two equivalent O(2)Li2V3Ni octahedra, edges with two equivalent O(5)Li4VNi octahedra, and edges with four equivalent O(1)Li2V3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(2)Li2V3Ni octahedra,  an edgeedge with one O(2)Li2V3Ni octahedra, edges with two equivalent O(1)Li2V3Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, and edges with four equivalent O(5)Li4VNi octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(1), one V(2), and one Ni(1) atom to form distorted OLi4VNi octahedra that share  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(1)Li2V3Ni octahedra,  an edgeedge with one O(5)Li4VNi octahedra, edges with two equivalent O(1)Li2V3Ni octahedra, edges with two equivalent O(2)Li2V3Ni octahedra, and edges with four equivalent O(3)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the CIF card [CIF]
data_Li5V3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.070
_cell_length_b   5.202
_cell_length_c   7.926
_cell_angle_alpha   106.969
_cell_angle_beta   102.665
_cell_angle_gamma   100.619
_symmetry_Int_Tables_number   1
_cell_volume   188.032
_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  0.188  0.931  0.424  1.0
  Li  Li1  1  0.381  0.286  0.770  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.619  0.714  0.230  1.0
  Li  Li4  1  0.812  0.069  0.576  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  V  V6  1  0.680  0.894  0.882  1.0
  V  V7  1  0.320  0.106  0.118  1.0
  Ni  Ni8  1  0.087  0.679  0.683  1.0
  Ni  Ni9  1  0.913  0.321  0.317  1.0
  O  O10  1  0.048  0.110  0.873  1.0
  O  O11  1  0.349  0.734  0.957  1.0
  O  O12  1  0.144  0.308  0.550  1.0
  O  O13  1  0.243  0.467  0.224  1.0
  O  O14  1  0.478  0.908  0.673  1.0
  O  O15  1  0.522  0.092  0.327  1.0
  O  O16  1  0.757  0.533  0.776  1.0
  O  O17  1  0.856  0.692  0.450  1.0
  O  O18  1  0.651  0.266  0.043  1.0
  O  O19  1  0.952  0.890  0.127  1.0
[/CIF]
.
The structure described by Li5V3(NiO5)2 is High Pressure (4-7GPa) Tellurium-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 in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. There are two 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(4) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-21°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), two equivalent V(2), and one Ni(1) atom to form distorted OLi2V3Ni octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra, corners with two equivalent O(5)Li4VNi octahedra,  an edgeedge with one O(1)Li2V3Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, edges with two equivalent O(5)Li4VNi octahedra, and edges with four equivalent O(2)Li2V3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to two equivalent Li(2), one V(1), two equivalent V(2), and one Ni(1) atom to form OLi2V3Ni octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(3)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra, edges with two equivalent O(2)Li2V3Ni octahedra, edges with two equivalent O(5)Li4VNi octahedra, and edges with four equivalent O(1)Li2V3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(2)Li2V3Ni octahedra,  an edgeedge with one O(2)Li2V3Ni octahedra, edges with two equivalent O(1)Li2V3Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, and edges with four equivalent O(5)Li4VNi octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(1), one V(2), and one Ni(1) atom to form distorted OLi4VNi octahedra that share  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(1)Li2V3Ni octahedra,  an edgeedge with one O(5)Li4VNi octahedra, edges with two equivalent O(1)Li2V3Ni octahedra, edges with two equivalent O(2)Li2V3Ni octahedra, and edges with four equivalent O(3)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the CIF card [CIF]
data_Li5V3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.070
_cell_length_b   5.202
_cell_length_c   7.926
_cell_angle_alpha   106.969
_cell_angle_beta   102.665
_cell_angle_gamma   100.619
_symmetry_Int_Tables_number   1
_cell_volume   188.032
_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  0.188  0.931  0.424  1.0
  Li  Li1  1  0.381  0.286  0.770  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.619  0.714  0.230  1.0
  Li  Li4  1  0.812  0.069  0.576  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  V  V6  1  0.680  0.894  0.882  1.0
  V  V7  1  0.320  0.106  0.118  1.0
  Ni  Ni8  1  0.087  0.679  0.683  1.0
  Ni  Ni9  1  0.913  0.321  0.317  1.0
  O  O10  1  0.048  0.110  0.873  1.0
  O  O11  1  0.349  0.734  0.957  1.0
  O  O12  1  0.144  0.308  0.550  1.0
  O  O13  1  0.243  0.467  0.224  1.0
  O  O14  1  0.478  0.908  0.673  1.0
  O  O15  1  0.522  0.092  0.327  1.0
  O  O16  1  0.757  0.533  0.776  1.0
  O  O17  1  0.856  0.692  0.450  1.0
  O  O18  1  0.651  0.266  0.043  1.0
  O  O19  1  0.952  0.890  0.127  1.0
[/CIF]
.