The crystal structure described by Li8VNi3(PO4)6 crystallizes in the trigonal R3 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(8), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ni(1)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(6), and two equivalent O(7) atoms. V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-51°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one V(1), and one P(2) atom. In the third O site, O(7) is bonded to one Li(2), two equivalent Li(4), one Ni(3), and one P(2) atom to form distorted face-sharing OLi3NiP square pyramids. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ni(2), and one P(1) atom. In the fifth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), and one P(1) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li8VNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.542
_cell_length_b   8.542
_cell_length_c   8.542
_cell_angle_alpha   61.957
_cell_angle_beta   61.957
_cell_angle_gamma   61.957
_symmetry_Int_Tables_number   1
_cell_volume   460.080
_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  0.291  0.844  0.643  1.0
  Li  Li1  1  0.844  0.643  0.291  1.0
  Li  Li2  1  0.643  0.291  0.844  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.982  0.982  0.982  1.0
  Li  Li5  1  0.356  0.698  0.159  1.0
  Li  Li6  1  0.159  0.356  0.698  1.0
  Li  Li7  1  0.698  0.159  0.356  1.0
  V  V8  1  0.144  0.144  0.144  1.0
  Ni  Ni9  1  0.647  0.647  0.647  1.0
  Ni  Ni10  1  0.853  0.853  0.853  1.0
  Ni  Ni11  1  0.354  0.354  0.354  1.0
  P  P12  1  0.546  0.955  0.252  1.0
  P  P13  1  0.252  0.546  0.955  1.0
  P  P14  1  0.955  0.252  0.546  1.0
  P  P15  1  0.047  0.754  0.453  1.0
  P  P16  1  0.754  0.453  0.047  1.0
  P  P17  1  0.453  0.047  0.754  1.0
  O  O18  1  0.293  0.532  0.118  1.0
  O  O19  1  0.118  0.293  0.532  1.0
  O  O20  1  0.532  0.118  0.293  1.0
  O  O21  1  0.175  0.386  0.017  1.0
  O  O22  1  0.017  0.175  0.386  1.0
  O  O23  1  0.746  0.897  0.115  1.0
  O  O24  1  0.386  0.017  0.175  1.0
  O  O25  1  0.522  0.779  0.428  1.0
  O  O26  1  0.115  0.746  0.897  1.0
  O  O27  1  0.428  0.522  0.779  1.0
  O  O28  1  0.004  0.829  0.601  1.0
  O  O29  1  0.106  0.895  0.247  1.0
  O  O30  1  0.779  0.428  0.522  1.0
  O  O31  1  0.829  0.601  0.004  1.0
  O  O32  1  0.897  0.115  0.746  1.0
  O  O33  1  0.226  0.578  0.461  1.0
  O  O34  1  0.578  0.461  0.226  1.0
  O  O35  1  0.895  0.247  0.106  1.0
  O  O36  1  0.461  0.226  0.578  1.0
  O  O37  1  0.601  0.004  0.829  1.0
  O  O38  1  0.247  0.106  0.895  1.0
  O  O39  1  0.462  0.881  0.719  1.0
  O  O40  1  0.881  0.719  0.462  1.0
  O  O41  1  0.719  0.462  0.881  1.0
[/CIF]
.
The crystal structure described by Li8VNi3(PO4)6 crystallizes in the trigonal R3 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(8), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ni(1)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(6), and two equivalent O(7) atoms. V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-51°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one V(1), and one P(2) atom. In the third O site, O(7) is bonded to one Li(2), two equivalent Li(4), one Ni(3), and one P(2) atom to form distorted face-sharing OLi3NiP square pyramids. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ni(2), and one P(1) atom. In the fifth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), and one P(1) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li8VNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.542
_cell_length_b   8.542
_cell_length_c   8.542
_cell_angle_alpha   61.957
_cell_angle_beta   61.957
_cell_angle_gamma   61.957
_symmetry_Int_Tables_number   1
_cell_volume   460.080
_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  0.291  0.844  0.643  1.0
  Li  Li1  1  0.844  0.643  0.291  1.0
  Li  Li2  1  0.643  0.291  0.844  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.982  0.982  0.982  1.0
  Li  Li5  1  0.356  0.698  0.159  1.0
  Li  Li6  1  0.159  0.356  0.698  1.0
  Li  Li7  1  0.698  0.159  0.356  1.0
  V  V8  1  0.144  0.144  0.144  1.0
  Ni  Ni9  1  0.647  0.647  0.647  1.0
  Ni  Ni10  1  0.853  0.853  0.853  1.0
  Ni  Ni11  1  0.354  0.354  0.354  1.0
  P  P12  1  0.546  0.955  0.252  1.0
  P  P13  1  0.252  0.546  0.955  1.0
  P  P14  1  0.955  0.252  0.546  1.0
  P  P15  1  0.047  0.754  0.453  1.0
  P  P16  1  0.754  0.453  0.047  1.0
  P  P17  1  0.453  0.047  0.754  1.0
  O  O18  1  0.293  0.532  0.118  1.0
  O  O19  1  0.118  0.293  0.532  1.0
  O  O20  1  0.532  0.118  0.293  1.0
  O  O21  1  0.175  0.386  0.017  1.0
  O  O22  1  0.017  0.175  0.386  1.0
  O  O23  1  0.746  0.897  0.115  1.0
  O  O24  1  0.386  0.017  0.175  1.0
  O  O25  1  0.522  0.779  0.428  1.0
  O  O26  1  0.115  0.746  0.897  1.0
  O  O27  1  0.428  0.522  0.779  1.0
  O  O28  1  0.004  0.829  0.601  1.0
  O  O29  1  0.106  0.895  0.247  1.0
  O  O30  1  0.779  0.428  0.522  1.0
  O  O31  1  0.829  0.601  0.004  1.0
  O  O32  1  0.897  0.115  0.746  1.0
  O  O33  1  0.226  0.578  0.461  1.0
  O  O34  1  0.578  0.461  0.226  1.0
  O  O35  1  0.895  0.247  0.106  1.0
  O  O36  1  0.461  0.226  0.578  1.0
  O  O37  1  0.601  0.004  0.829  1.0
  O  O38  1  0.247  0.106  0.895  1.0
  O  O39  1  0.462  0.881  0.719  1.0
  O  O40  1  0.881  0.719  0.462  1.0
  O  O41  1  0.719  0.462  0.881  1.0
[/CIF]
.