The compound described by Li3Ni3(PO4)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(8), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(7) atoms. 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(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), and one P(2) atom to form distorted corner-sharing OLi2NiP tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ni3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.856
_cell_length_b   9.856
_cell_length_c   10.378
_cell_angle_alpha   89.051
_cell_angle_beta   89.051
_cell_angle_gamma   38.283
_symmetry_Int_Tables_number   1
_cell_volume   624.468
_cell_formula_units_Z   2
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  0.764  0.076  0.461  1.0
  Li  Li1  1  0.436  0.564  0.250  1.0
  Li  Li2  1  0.076  0.764  0.961  1.0
  Li  Li3  1  0.564  0.436  0.750  1.0
  Li  Li4  1  0.236  0.924  0.539  1.0
  Li  Li5  1  0.924  0.236  0.039  1.0
  Ni  Ni6  1  0.677  0.636  0.248  1.0
  Ni  Ni7  1  0.364  0.323  0.252  1.0
  Ni  Ni8  1  0.636  0.677  0.748  1.0
  Ni  Ni9  1  0.323  0.364  0.752  1.0
  Ni  Ni10  1  0.000  0.500  0.500  1.0
  Ni  Ni11  1  0.500  0.000  0.000  1.0
  P  P12  1  0.179  0.216  0.753  1.0
  P  P13  1  0.747  0.413  0.506  1.0
  P  P14  1  0.216  0.179  0.253  1.0
  P  P15  1  0.413  0.747  0.006  1.0
  P  P16  1  0.253  0.587  0.494  1.0
  P  P17  1  0.784  0.821  0.747  1.0
  P  P18  1  0.821  0.784  0.247  1.0
  P  P19  1  0.587  0.253  0.994  1.0
  O  O20  1  0.592  0.579  0.111  1.0
  O  O21  1  0.960  0.330  0.507  1.0
  O  O22  1  0.719  0.771  0.137  1.0
  O  O23  1  0.421  0.408  0.389  1.0
  O  O24  1  0.204  0.312  0.643  1.0
  O  O25  1  0.054  0.642  0.210  1.0
  O  O26  1  0.783  0.191  0.961  1.0
  O  O27  1  0.481  0.369  0.127  1.0
  O  O28  1  0.771  0.719  0.637  1.0
  O  O29  1  0.012  0.688  0.786  1.0
  O  O30  1  0.946  0.358  0.790  1.0
  O  O31  1  0.796  0.688  0.357  1.0
  O  O32  1  0.281  0.229  0.863  1.0
  O  O33  1  0.519  0.631  0.873  1.0
  O  O34  1  0.217  0.809  0.039  1.0
  O  O35  1  0.688  0.796  0.857  1.0
  O  O36  1  0.040  0.670  0.493  1.0
  O  O37  1  0.809  0.217  0.539  1.0
  O  O38  1  0.631  0.519  0.373  1.0
  O  O39  1  0.579  0.592  0.611  1.0
  O  O40  1  0.191  0.783  0.461  1.0
  O  O41  1  0.369  0.481  0.627  1.0
  O  O42  1  0.358  0.946  0.290  1.0
  O  O43  1  0.312  0.204  0.143  1.0
  O  O44  1  0.988  0.312  0.214  1.0
  O  O45  1  0.670  0.040  0.993  1.0
  O  O46  1  0.229  0.281  0.363  1.0
  O  O47  1  0.330  0.960  0.007  1.0
  O  O48  1  0.642  0.054  0.710  1.0
  O  O49  1  0.688  0.012  0.286  1.0
  O  O50  1  0.312  0.988  0.714  1.0
  O  O51  1  0.408  0.421  0.889  1.0
[/CIF]
.
The compound described by Li3Ni3(PO4)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(8), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(7) atoms. 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(5), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), and one P(2) atom to form distorted corner-sharing OLi2NiP tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ni3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.856
_cell_length_b   9.856
_cell_length_c   10.378
_cell_angle_alpha   89.051
_cell_angle_beta   89.051
_cell_angle_gamma   38.283
_symmetry_Int_Tables_number   1
_cell_volume   624.468
_cell_formula_units_Z   2
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  0.764  0.076  0.461  1.0
  Li  Li1  1  0.436  0.564  0.250  1.0
  Li  Li2  1  0.076  0.764  0.961  1.0
  Li  Li3  1  0.564  0.436  0.750  1.0
  Li  Li4  1  0.236  0.924  0.539  1.0
  Li  Li5  1  0.924  0.236  0.039  1.0
  Ni  Ni6  1  0.677  0.636  0.248  1.0
  Ni  Ni7  1  0.364  0.323  0.252  1.0
  Ni  Ni8  1  0.636  0.677  0.748  1.0
  Ni  Ni9  1  0.323  0.364  0.752  1.0
  Ni  Ni10  1  0.000  0.500  0.500  1.0
  Ni  Ni11  1  0.500  0.000  0.000  1.0
  P  P12  1  0.179  0.216  0.753  1.0
  P  P13  1  0.747  0.413  0.506  1.0
  P  P14  1  0.216  0.179  0.253  1.0
  P  P15  1  0.413  0.747  0.006  1.0
  P  P16  1  0.253  0.587  0.494  1.0
  P  P17  1  0.784  0.821  0.747  1.0
  P  P18  1  0.821  0.784  0.247  1.0
  P  P19  1  0.587  0.253  0.994  1.0
  O  O20  1  0.592  0.579  0.111  1.0
  O  O21  1  0.960  0.330  0.507  1.0
  O  O22  1  0.719  0.771  0.137  1.0
  O  O23  1  0.421  0.408  0.389  1.0
  O  O24  1  0.204  0.312  0.643  1.0
  O  O25  1  0.054  0.642  0.210  1.0
  O  O26  1  0.783  0.191  0.961  1.0
  O  O27  1  0.481  0.369  0.127  1.0
  O  O28  1  0.771  0.719  0.637  1.0
  O  O29  1  0.012  0.688  0.786  1.0
  O  O30  1  0.946  0.358  0.790  1.0
  O  O31  1  0.796  0.688  0.357  1.0
  O  O32  1  0.281  0.229  0.863  1.0
  O  O33  1  0.519  0.631  0.873  1.0
  O  O34  1  0.217  0.809  0.039  1.0
  O  O35  1  0.688  0.796  0.857  1.0
  O  O36  1  0.040  0.670  0.493  1.0
  O  O37  1  0.809  0.217  0.539  1.0
  O  O38  1  0.631  0.519  0.373  1.0
  O  O39  1  0.579  0.592  0.611  1.0
  O  O40  1  0.191  0.783  0.461  1.0
  O  O41  1  0.369  0.481  0.627  1.0
  O  O42  1  0.358  0.946  0.290  1.0
  O  O43  1  0.312  0.204  0.143  1.0
  O  O44  1  0.988  0.312  0.214  1.0
  O  O45  1  0.670  0.040  0.993  1.0
  O  O46  1  0.229  0.281  0.363  1.0
  O  O47  1  0.330  0.960  0.007  1.0
  O  O48  1  0.642  0.054  0.710  1.0
  O  O49  1  0.688  0.012  0.286  1.0
  O  O50  1  0.312  0.988  0.714  1.0
  O  O51  1  0.408  0.421  0.889  1.0
[/CIF]
.