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(4) and two equivalent O(2) atoms. Ni(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Ni(1)O5 trigonal bipyramids, 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 trigonal bipyramids and  an edgeedge with one Ni(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(1), and one P(1) atom to form distorted corner-sharing OLi2NiP tetrahedra. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), 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   4.910
_cell_length_b   7.945
_cell_length_c   8.939
_cell_angle_alpha   90.000
_cell_angle_beta   89.995
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   348.711
_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  0.933  0.051  0.614  1.0
  Li  Li1  1  0.433  0.449  0.114  1.0
  Li  Li2  1  0.933  0.551  0.886  1.0
  Li  Li3  1  0.433  0.949  0.386  1.0
  Ni  Ni4  1  0.998  0.667  0.474  1.0
  Ni  Ni5  1  0.498  0.834  0.974  1.0
  Ni  Ni6  1  0.998  0.167  0.026  1.0
  Ni  Ni7  1  0.498  0.333  0.526  1.0
  P  P8  1  0.562  0.223  0.857  1.0
  P  P9  1  0.062  0.277  0.357  1.0
  P  P10  1  0.562  0.723  0.643  1.0
  P  P11  1  0.062  0.777  0.143  1.0
  O  O12  1  0.670  0.056  0.931  1.0
  O  O13  1  0.170  0.444  0.431  1.0
  O  O14  1  0.670  0.556  0.569  1.0
  O  O15  1  0.170  0.944  0.069  1.0
  O  O16  1  0.204  0.139  0.457  1.0
  O  O17  1  0.704  0.361  0.957  1.0
  O  O18  1  0.204  0.639  0.043  1.0
  O  O19  1  0.704  0.861  0.543  1.0
  O  O20  1  0.251  0.241  0.860  1.0
  O  O21  1  0.751  0.259  0.360  1.0
  O  O22  1  0.251  0.741  0.640  1.0
  O  O23  1  0.751  0.759  0.140  1.0
  O  O24  1  0.674  0.220  0.695  1.0
  O  O25  1  0.174  0.280  0.195  1.0
  O  O26  1  0.673  0.720  0.805  1.0
  O  O27  1  0.173  0.780  0.305  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(4) and two equivalent O(2) atoms. Ni(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Ni(1)O5 trigonal bipyramids, 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 trigonal bipyramids and  an edgeedge with one Ni(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(1), and one P(1) atom to form distorted corner-sharing OLi2NiP tetrahedra. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), 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   4.910
_cell_length_b   7.945
_cell_length_c   8.939
_cell_angle_alpha   90.000
_cell_angle_beta   89.995
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   348.711
_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  0.933  0.051  0.614  1.0
  Li  Li1  1  0.433  0.449  0.114  1.0
  Li  Li2  1  0.933  0.551  0.886  1.0
  Li  Li3  1  0.433  0.949  0.386  1.0
  Ni  Ni4  1  0.998  0.667  0.474  1.0
  Ni  Ni5  1  0.498  0.834  0.974  1.0
  Ni  Ni6  1  0.998  0.167  0.026  1.0
  Ni  Ni7  1  0.498  0.333  0.526  1.0
  P  P8  1  0.562  0.223  0.857  1.0
  P  P9  1  0.062  0.277  0.357  1.0
  P  P10  1  0.562  0.723  0.643  1.0
  P  P11  1  0.062  0.777  0.143  1.0
  O  O12  1  0.670  0.056  0.931  1.0
  O  O13  1  0.170  0.444  0.431  1.0
  O  O14  1  0.670  0.556  0.569  1.0
  O  O15  1  0.170  0.944  0.069  1.0
  O  O16  1  0.204  0.139  0.457  1.0
  O  O17  1  0.704  0.361  0.957  1.0
  O  O18  1  0.204  0.639  0.043  1.0
  O  O19  1  0.704  0.861  0.543  1.0
  O  O20  1  0.251  0.241  0.860  1.0
  O  O21  1  0.751  0.259  0.360  1.0
  O  O22  1  0.251  0.741  0.640  1.0
  O  O23  1  0.751  0.759  0.140  1.0
  O  O24  1  0.674  0.220  0.695  1.0
  O  O25  1  0.174  0.280  0.195  1.0
  O  O26  1  0.673  0.720  0.805  1.0
  O  O27  1  0.173  0.780  0.305  1.0
[/CIF]
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