The material structure described by Li7V3Ni(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(7), and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Ni(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-43°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one P(2) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(1) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the eighth O site, O(6) is bonded to one Li(3), two equivalent Li(2), one Ni(1), and one P(2) atom to form distorted face-sharing OLi3NiP square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7V3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.849
_cell_length_b   8.849
_cell_length_c   8.849
_cell_angle_alpha   60.105
_cell_angle_beta   60.105
_cell_angle_gamma   60.105
_symmetry_Int_Tables_number   1
_cell_volume   491.185
_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  0.618  0.260  0.787  1.0
  Li  Li1  1  0.260  0.787  0.618  1.0
  Li  Li2  1  0.176  0.346  0.790  1.0
  Li  Li3  1  0.022  0.022  0.022  1.0
  Li  Li4  1  0.787  0.618  0.260  1.0
  Li  Li5  1  0.790  0.176  0.346  1.0
  Li  Li6  1  0.346  0.790  0.176  1.0
  V  V7  1  0.646  0.646  0.646  1.0
  V  V8  1  0.856  0.856  0.856  1.0
  V  V9  1  0.356  0.356  0.356  1.0
  Ni  Ni10  1  0.151  0.151  0.151  1.0
  P  P11  1  0.254  0.540  0.956  1.0
  P  P12  1  0.956  0.254  0.540  1.0
  P  P13  1  0.540  0.956  0.254  1.0
  P  P14  1  0.455  0.040  0.754  1.0
  P  P15  1  0.040  0.754  0.455  1.0
  P  P16  1  0.754  0.455  0.040  1.0
  O  O17  1  0.123  0.289  0.508  1.0
  O  O18  1  0.508  0.123  0.289  1.0
  O  O19  1  0.289  0.508  0.123  1.0
  O  O20  1  0.092  0.725  0.922  1.0
  O  O21  1  0.422  0.565  0.773  1.0
  O  O22  1  0.222  0.377  0.969  1.0
  O  O23  1  0.922  0.092  0.725  1.0
  O  O24  1  0.773  0.422  0.565  1.0
  O  O25  1  0.565  0.773  0.422  1.0
  O  O26  1  0.619  0.024  0.789  1.0
  O  O27  1  0.277  0.046  0.929  1.0
  O  O28  1  0.024  0.789  0.619  1.0
  O  O29  1  0.969  0.222  0.377  1.0
  O  O30  1  0.725  0.922  0.092  1.0
  O  O31  1  0.377  0.969  0.222  1.0
  O  O32  1  0.413  0.229  0.601  1.0
  O  O33  1  0.229  0.601  0.413  1.0
  O  O34  1  0.046  0.929  0.277  1.0
  O  O35  1  0.789  0.619  0.024  1.0
  O  O36  1  0.601  0.413  0.229  1.0
  O  O37  1  0.929  0.277  0.046  1.0
  O  O38  1  0.706  0.497  0.876  1.0
  O  O39  1  0.497  0.876  0.706  1.0
  O  O40  1  0.876  0.706  0.497  1.0
[/CIF]
.
The material structure described by Li7V3Ni(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(7), and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Ni(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-43°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one P(2) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(1) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the eighth O site, O(6) is bonded to one Li(3), two equivalent Li(2), one Ni(1), and one P(2) atom to form distorted face-sharing OLi3NiP square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7V3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.849
_cell_length_b   8.849
_cell_length_c   8.849
_cell_angle_alpha   60.105
_cell_angle_beta   60.105
_cell_angle_gamma   60.105
_symmetry_Int_Tables_number   1
_cell_volume   491.185
_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  0.618  0.260  0.787  1.0
  Li  Li1  1  0.260  0.787  0.618  1.0
  Li  Li2  1  0.176  0.346  0.790  1.0
  Li  Li3  1  0.022  0.022  0.022  1.0
  Li  Li4  1  0.787  0.618  0.260  1.0
  Li  Li5  1  0.790  0.176  0.346  1.0
  Li  Li6  1  0.346  0.790  0.176  1.0
  V  V7  1  0.646  0.646  0.646  1.0
  V  V8  1  0.856  0.856  0.856  1.0
  V  V9  1  0.356  0.356  0.356  1.0
  Ni  Ni10  1  0.151  0.151  0.151  1.0
  P  P11  1  0.254  0.540  0.956  1.0
  P  P12  1  0.956  0.254  0.540  1.0
  P  P13  1  0.540  0.956  0.254  1.0
  P  P14  1  0.455  0.040  0.754  1.0
  P  P15  1  0.040  0.754  0.455  1.0
  P  P16  1  0.754  0.455  0.040  1.0
  O  O17  1  0.123  0.289  0.508  1.0
  O  O18  1  0.508  0.123  0.289  1.0
  O  O19  1  0.289  0.508  0.123  1.0
  O  O20  1  0.092  0.725  0.922  1.0
  O  O21  1  0.422  0.565  0.773  1.0
  O  O22  1  0.222  0.377  0.969  1.0
  O  O23  1  0.922  0.092  0.725  1.0
  O  O24  1  0.773  0.422  0.565  1.0
  O  O25  1  0.565  0.773  0.422  1.0
  O  O26  1  0.619  0.024  0.789  1.0
  O  O27  1  0.277  0.046  0.929  1.0
  O  O28  1  0.024  0.789  0.619  1.0
  O  O29  1  0.969  0.222  0.377  1.0
  O  O30  1  0.725  0.922  0.092  1.0
  O  O31  1  0.377  0.969  0.222  1.0
  O  O32  1  0.413  0.229  0.601  1.0
  O  O33  1  0.229  0.601  0.413  1.0
  O  O34  1  0.046  0.929  0.277  1.0
  O  O35  1  0.789  0.619  0.024  1.0
  O  O36  1  0.601  0.413  0.229  1.0
  O  O37  1  0.929  0.277  0.046  1.0
  O  O38  1  0.706  0.497  0.876  1.0
  O  O39  1  0.497  0.876  0.706  1.0
  O  O40  1  0.876  0.706  0.497  1.0
[/CIF]
.