The compound described by LiNiPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. Ni(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted NiO5 square pyramids that share corners with two equivalent Ni(1)O5 square pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. 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 corners with three equivalent Ni(1)O5 square pyramids and  an edgeedge with one Ni(1)O5 square pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.105
_cell_length_b   7.971
_cell_length_c   8.275
_cell_angle_alpha   90.003
_cell_angle_beta   89.999
_cell_angle_gamma   89.966
_symmetry_Int_Tables_number   1
_cell_volume   336.732
_cell_formula_units_Z   4
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  0.344  0.530  0.196  1.0
  Li  Li1  1  0.344  0.030  0.304  1.0
  Li  Li2  1  0.845  0.970  0.696  1.0
  Li  Li3  1  0.845  0.470  0.804  1.0
  Ni  Ni4  1  0.465  0.663  0.554  1.0
  Ni  Ni5  1  0.465  0.163  0.946  1.0
  Ni  Ni6  1  0.965  0.837  0.054  1.0
  Ni  Ni7  1  0.965  0.337  0.446  1.0
  P  P8  1  0.004  0.250  0.073  1.0
  P  P9  1  0.005  0.750  0.427  1.0
  P  P10  1  0.504  0.250  0.573  1.0
  P  P11  1  0.504  0.750  0.927  1.0
  O  O12  1  0.251  0.361  0.047  1.0
  O  O13  1  0.251  0.861  0.453  1.0
  O  O14  1  0.751  0.140  0.547  1.0
  O  O15  1  0.751  0.640  0.953  1.0
  O  O16  1  0.325  0.741  0.078  1.0
  O  O17  1  0.325  0.241  0.422  1.0
  O  O18  1  0.825  0.759  0.578  1.0
  O  O19  1  0.825  0.259  0.922  1.0
  O  O20  1  0.137  0.068  0.083  1.0
  O  O21  1  0.137  0.568  0.417  1.0
  O  O22  1  0.637  0.432  0.583  1.0
  O  O23  1  0.637  0.932  0.917  1.0
  O  O24  1  0.842  0.291  0.223  1.0
  O  O25  1  0.842  0.791  0.277  1.0
  O  O26  1  0.343  0.208  0.723  1.0
  O  O27  1  0.343  0.708  0.777  1.0
[/CIF]
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The compound described by LiNiPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. Ni(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted NiO5 square pyramids that share corners with two equivalent Ni(1)O5 square pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. 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 corners with three equivalent Ni(1)O5 square pyramids and  an edgeedge with one Ni(1)O5 square pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.105
_cell_length_b   7.971
_cell_length_c   8.275
_cell_angle_alpha   90.003
_cell_angle_beta   89.999
_cell_angle_gamma   89.966
_symmetry_Int_Tables_number   1
_cell_volume   336.732
_cell_formula_units_Z   4
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  0.344  0.530  0.196  1.0
  Li  Li1  1  0.344  0.030  0.304  1.0
  Li  Li2  1  0.845  0.970  0.696  1.0
  Li  Li3  1  0.845  0.470  0.804  1.0
  Ni  Ni4  1  0.465  0.663  0.554  1.0
  Ni  Ni5  1  0.465  0.163  0.946  1.0
  Ni  Ni6  1  0.965  0.837  0.054  1.0
  Ni  Ni7  1  0.965  0.337  0.446  1.0
  P  P8  1  0.004  0.250  0.073  1.0
  P  P9  1  0.005  0.750  0.427  1.0
  P  P10  1  0.504  0.250  0.573  1.0
  P  P11  1  0.504  0.750  0.927  1.0
  O  O12  1  0.251  0.361  0.047  1.0
  O  O13  1  0.251  0.861  0.453  1.0
  O  O14  1  0.751  0.140  0.547  1.0
  O  O15  1  0.751  0.640  0.953  1.0
  O  O16  1  0.325  0.741  0.078  1.0
  O  O17  1  0.325  0.241  0.422  1.0
  O  O18  1  0.825  0.759  0.578  1.0
  O  O19  1  0.825  0.259  0.922  1.0
  O  O20  1  0.137  0.068  0.083  1.0
  O  O21  1  0.137  0.568  0.417  1.0
  O  O22  1  0.637  0.432  0.583  1.0
  O  O23  1  0.637  0.932  0.917  1.0
  O  O24  1  0.842  0.291  0.223  1.0
  O  O25  1  0.842  0.791  0.277  1.0
  O  O26  1  0.343  0.208  0.723  1.0
  O  O27  1  0.343  0.708  0.777  1.0
[/CIF]
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