The structure described by Li7FeNi3(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(4), one O(8), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to three equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(6), and two equivalent O(7) atoms. Fe(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form FeO6 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 and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(2) 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 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 Fe(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 23-42°. 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 Fe(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 28-40°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Ni(3), and one P(2) atom. In the second O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the third O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Ni(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the eighth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7FeNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.812
_cell_length_b   8.812
_cell_length_c   8.812
_cell_angle_alpha   59.744
_cell_angle_beta   59.744
_cell_angle_gamma   59.744
_symmetry_Int_Tables_number   1
_cell_volume   481.062
_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  0.278  0.108  0.776  1.0
  Li  Li1  1  0.776  0.278  0.108  1.0
  Li  Li2  1  0.108  0.776  0.278  1.0
  Li  Li3  1  0.476  0.476  0.476  1.0
  Li  Li4  1  0.849  0.292  0.658  1.0
  Li  Li5  1  0.292  0.658  0.849  1.0
  Li  Li6  1  0.658  0.849  0.292  1.0
  Fe  Fe7  1  0.856  0.856  0.856  1.0
  Ni  Ni8  1  0.352  0.352  0.352  1.0
  Ni  Ni9  1  0.147  0.147  0.147  1.0
  Ni  Ni10  1  0.649  0.649  0.649  1.0
  P  P11  1  0.756  0.040  0.458  1.0
  P  P12  1  0.040  0.458  0.756  1.0
  P  P13  1  0.458  0.756  0.040  1.0
  P  P14  1  0.541  0.253  0.956  1.0
  P  P15  1  0.956  0.541  0.253  1.0
  P  P16  1  0.253  0.956  0.541  1.0
  O  O17  1  0.875  0.472  0.720  1.0
  O  O18  1  0.472  0.720  0.875  1.0
  O  O19  1  0.720  0.875  0.472  1.0
  O  O20  1  0.928  0.049  0.274  1.0
  O  O21  1  0.798  0.002  0.623  1.0
  O  O22  1  0.595  0.227  0.426  1.0
  O  O23  1  0.049  0.274  0.928  1.0
  O  O24  1  0.227  0.426  0.595  1.0
  O  O25  1  0.426  0.595  0.227  1.0
  O  O26  1  0.375  0.216  0.986  1.0
  O  O27  1  0.736  0.109  0.892  1.0
  O  O28  1  0.986  0.375  0.216  1.0
  O  O29  1  0.002  0.623  0.798  1.0
  O  O30  1  0.274  0.928  0.049  1.0
  O  O31  1  0.623  0.798  0.002  1.0
  O  O32  1  0.535  0.441  0.787  1.0
  O  O33  1  0.787  0.535  0.441  1.0
  O  O34  1  0.892  0.736  0.109  1.0
  O  O35  1  0.441  0.787  0.535  1.0
  O  O36  1  0.216  0.986  0.375  1.0
  O  O37  1  0.109  0.892  0.736  1.0
  O  O38  1  0.265  0.127  0.536  1.0
  O  O39  1  0.536  0.265  0.127  1.0
  O  O40  1  0.127  0.536  0.265  1.0
[/CIF]
.
The structure described by Li7FeNi3(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(4), one O(8), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to three equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(6), and two equivalent O(7) atoms. Fe(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form FeO6 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 and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(2) 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 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 Fe(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 23-42°. 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 Fe(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 28-40°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Ni(3), and one P(2) atom. In the second O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the third O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Ni(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the eighth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7FeNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.812
_cell_length_b   8.812
_cell_length_c   8.812
_cell_angle_alpha   59.744
_cell_angle_beta   59.744
_cell_angle_gamma   59.744
_symmetry_Int_Tables_number   1
_cell_volume   481.062
_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  0.278  0.108  0.776  1.0
  Li  Li1  1  0.776  0.278  0.108  1.0
  Li  Li2  1  0.108  0.776  0.278  1.0
  Li  Li3  1  0.476  0.476  0.476  1.0
  Li  Li4  1  0.849  0.292  0.658  1.0
  Li  Li5  1  0.292  0.658  0.849  1.0
  Li  Li6  1  0.658  0.849  0.292  1.0
  Fe  Fe7  1  0.856  0.856  0.856  1.0
  Ni  Ni8  1  0.352  0.352  0.352  1.0
  Ni  Ni9  1  0.147  0.147  0.147  1.0
  Ni  Ni10  1  0.649  0.649  0.649  1.0
  P  P11  1  0.756  0.040  0.458  1.0
  P  P12  1  0.040  0.458  0.756  1.0
  P  P13  1  0.458  0.756  0.040  1.0
  P  P14  1  0.541  0.253  0.956  1.0
  P  P15  1  0.956  0.541  0.253  1.0
  P  P16  1  0.253  0.956  0.541  1.0
  O  O17  1  0.875  0.472  0.720  1.0
  O  O18  1  0.472  0.720  0.875  1.0
  O  O19  1  0.720  0.875  0.472  1.0
  O  O20  1  0.928  0.049  0.274  1.0
  O  O21  1  0.798  0.002  0.623  1.0
  O  O22  1  0.595  0.227  0.426  1.0
  O  O23  1  0.049  0.274  0.928  1.0
  O  O24  1  0.227  0.426  0.595  1.0
  O  O25  1  0.426  0.595  0.227  1.0
  O  O26  1  0.375  0.216  0.986  1.0
  O  O27  1  0.736  0.109  0.892  1.0
  O  O28  1  0.986  0.375  0.216  1.0
  O  O29  1  0.002  0.623  0.798  1.0
  O  O30  1  0.274  0.928  0.049  1.0
  O  O31  1  0.623  0.798  0.002  1.0
  O  O32  1  0.535  0.441  0.787  1.0
  O  O33  1  0.787  0.535  0.441  1.0
  O  O34  1  0.892  0.736  0.109  1.0
  O  O35  1  0.441  0.787  0.535  1.0
  O  O36  1  0.216  0.986  0.375  1.0
  O  O37  1  0.109  0.892  0.736  1.0
  O  O38  1  0.265  0.127  0.536  1.0
  O  O39  1  0.536  0.265  0.127  1.0
  O  O40  1  0.127  0.536  0.265  1.0
[/CIF]
.