The material structure described by LiNiPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. Ni(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. 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 4-coordinate geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.762
_cell_length_b   5.436
_cell_length_c   6.503
_cell_angle_alpha   101.313
_cell_angle_beta   90.012
_cell_angle_gamma   115.969
_symmetry_Int_Tables_number   1
_cell_volume   147.709
_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  0.021  1.000  0.500  1.0
  Li  Li1  1  0.034  0.000  0.000  1.0
  Ni  Ni2  1  0.605  0.268  0.708  1.0
  Ni  Ni3  1  0.338  0.732  0.291  1.0
  O  O4  1  0.064  0.329  0.690  1.0
  O  O5  1  0.735  0.671  0.310  1.0
  O  O6  1  0.473  0.169  0.376  1.0
  O  O7  1  0.304  0.831  0.624  1.0
  O  O8  1  0.500  0.260  0.005  1.0
  O  O9  1  0.239  0.740  0.995  1.0
  O  O10  1  0.989  0.335  0.225  1.0
  O  O11  1  0.654  0.665  0.775  1.0
  P  P12  1  0.677  0.360  0.224  1.0
  P  P13  1  0.317  0.640  0.776  1.0
[/CIF]
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The material structure described by LiNiPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. Ni(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. 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 4-coordinate geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.762
_cell_length_b   5.436
_cell_length_c   6.503
_cell_angle_alpha   101.313
_cell_angle_beta   90.012
_cell_angle_gamma   115.969
_symmetry_Int_Tables_number   1
_cell_volume   147.709
_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  0.021  1.000  0.500  1.0
  Li  Li1  1  0.034  0.000  0.000  1.0
  Ni  Ni2  1  0.605  0.268  0.708  1.0
  Ni  Ni3  1  0.338  0.732  0.291  1.0
  O  O4  1  0.064  0.329  0.690  1.0
  O  O5  1  0.735  0.671  0.310  1.0
  O  O6  1  0.473  0.169  0.376  1.0
  O  O7  1  0.304  0.831  0.624  1.0
  O  O8  1  0.500  0.260  0.005  1.0
  O  O9  1  0.239  0.740  0.995  1.0
  O  O10  1  0.989  0.335  0.225  1.0
  O  O11  1  0.654  0.665  0.775  1.0
  P  P12  1  0.677  0.360  0.224  1.0
  P  P13  1  0.317  0.640  0.776  1.0
[/CIF]
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