The crystal structure described by LiNiPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two 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(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. In the second O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one Ni(2), and one P(2) atom. In the third O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Ni(1), and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(1) atom. In the fifth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the sixth O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Ni(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the eighth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.422
_cell_length_b   8.422
_cell_length_c   8.422
_cell_angle_alpha   106.741
_cell_angle_beta   106.741
_cell_angle_gamma   106.741
_symmetry_Int_Tables_number   1
_cell_volume   500.893
_cell_formula_units_Z   6
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  0.717  0.124  0.891  1.0
  Li  Li1  1  0.610  0.203  0.432  1.0
  Li  Li2  1  0.203  0.432  0.610  1.0
  Li  Li3  1  0.891  0.717  0.124  1.0
  Li  Li4  1  0.432  0.610  0.203  1.0
  Li  Li5  1  0.124  0.891  0.717  1.0
  Ni  Ni6  1  0.236  0.068  0.455  1.0
  Ni  Ni7  1  0.933  0.543  0.781  1.0
  Ni  Ni8  1  0.455  0.236  0.068  1.0
  Ni  Ni9  1  0.543  0.781  0.933  1.0
  Ni  Ni10  1  0.068  0.455  0.236  1.0
  Ni  Ni11  1  0.781  0.933  0.543  1.0
  P  P12  1  0.282  0.877  0.090  1.0
  P  P13  1  0.386  0.792  0.567  1.0
  P  P14  1  0.792  0.567  0.386  1.0
  P  P15  1  0.090  0.282  0.877  1.0
  P  P16  1  0.567  0.386  0.792  1.0
  P  P17  1  0.877  0.090  0.282  1.0
  O  O18  1  0.082  0.743  0.024  1.0
  O  O19  1  0.277  0.912  0.581  1.0
  O  O20  1  0.406  0.772  0.085  1.0
  O  O21  1  0.294  0.976  0.961  1.0
  O  O22  1  0.976  0.961  0.294  1.0
  O  O23  1  0.592  0.915  0.640  1.0
  O  O24  1  0.961  0.294  0.976  1.0
  O  O25  1  0.772  0.085  0.406  1.0
  O  O26  1  0.743  0.024  0.082  1.0
  O  O27  1  0.581  0.277  0.912  1.0
  O  O28  1  0.351  0.024  0.285  1.0
  O  O29  1  0.024  0.082  0.743  1.0
  O  O30  1  0.686  0.357  0.685  1.0
  O  O31  1  0.369  0.313  0.652  1.0
  O  O32  1  0.652  0.369  0.313  1.0
  O  O33  1  0.640  0.592  0.915  1.0
  O  O34  1  0.085  0.406  0.772  1.0
  O  O35  1  0.915  0.640  0.592  1.0
  O  O36  1  0.024  0.285  0.351  1.0
  O  O37  1  0.912  0.581  0.277  1.0
  O  O38  1  0.285  0.351  0.024  1.0
  O  O39  1  0.357  0.685  0.686  1.0
  O  O40  1  0.685  0.686  0.357  1.0
  O  O41  1  0.313  0.652  0.369  1.0
[/CIF]
.
The crystal structure described by LiNiPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two 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(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. In the second O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one Ni(2), and one P(2) atom. In the third O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Ni(1), and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(1) atom. In the fifth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the sixth O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Ni(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the eighth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.422
_cell_length_b   8.422
_cell_length_c   8.422
_cell_angle_alpha   106.741
_cell_angle_beta   106.741
_cell_angle_gamma   106.741
_symmetry_Int_Tables_number   1
_cell_volume   500.893
_cell_formula_units_Z   6
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  0.717  0.124  0.891  1.0
  Li  Li1  1  0.610  0.203  0.432  1.0
  Li  Li2  1  0.203  0.432  0.610  1.0
  Li  Li3  1  0.891  0.717  0.124  1.0
  Li  Li4  1  0.432  0.610  0.203  1.0
  Li  Li5  1  0.124  0.891  0.717  1.0
  Ni  Ni6  1  0.236  0.068  0.455  1.0
  Ni  Ni7  1  0.933  0.543  0.781  1.0
  Ni  Ni8  1  0.455  0.236  0.068  1.0
  Ni  Ni9  1  0.543  0.781  0.933  1.0
  Ni  Ni10  1  0.068  0.455  0.236  1.0
  Ni  Ni11  1  0.781  0.933  0.543  1.0
  P  P12  1  0.282  0.877  0.090  1.0
  P  P13  1  0.386  0.792  0.567  1.0
  P  P14  1  0.792  0.567  0.386  1.0
  P  P15  1  0.090  0.282  0.877  1.0
  P  P16  1  0.567  0.386  0.792  1.0
  P  P17  1  0.877  0.090  0.282  1.0
  O  O18  1  0.082  0.743  0.024  1.0
  O  O19  1  0.277  0.912  0.581  1.0
  O  O20  1  0.406  0.772  0.085  1.0
  O  O21  1  0.294  0.976  0.961  1.0
  O  O22  1  0.976  0.961  0.294  1.0
  O  O23  1  0.592  0.915  0.640  1.0
  O  O24  1  0.961  0.294  0.976  1.0
  O  O25  1  0.772  0.085  0.406  1.0
  O  O26  1  0.743  0.024  0.082  1.0
  O  O27  1  0.581  0.277  0.912  1.0
  O  O28  1  0.351  0.024  0.285  1.0
  O  O29  1  0.024  0.082  0.743  1.0
  O  O30  1  0.686  0.357  0.685  1.0
  O  O31  1  0.369  0.313  0.652  1.0
  O  O32  1  0.652  0.369  0.313  1.0
  O  O33  1  0.640  0.592  0.915  1.0
  O  O34  1  0.085  0.406  0.772  1.0
  O  O35  1  0.915  0.640  0.592  1.0
  O  O36  1  0.024  0.285  0.351  1.0
  O  O37  1  0.912  0.581  0.277  1.0
  O  O38  1  0.285  0.351  0.024  1.0
  O  O39  1  0.357  0.685  0.686  1.0
  O  O40  1  0.685  0.686  0.357  1.0
  O  O41  1  0.313  0.652  0.369  1.0
[/CIF]
.