The crystal structure described by LiNiPHO5 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-64°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 50°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 40-54°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), one Ni(2), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one 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(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(2), and one P(1) atom. is represented by the CIF card [CIF]
data_LiNiPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.150
_cell_length_b   5.428
_cell_length_c   7.089
_cell_angle_alpha   106.605
_cell_angle_beta   107.959
_cell_angle_gamma   100.196
_symmetry_Int_Tables_number   1
_cell_volume   172.824
_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  0.746  0.391  0.821  1.0
  Li  Li1  1  0.254  0.609  0.179  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.676  0.362  0.238  1.0
  P  P5  1  0.324  0.638  0.762  1.0
  H  H6  1  0.349  0.075  0.345  1.0
  H  H7  1  0.651  0.925  0.655  1.0
  O  O8  1  0.852  0.046  0.728  1.0
  O  O9  1  0.712  0.212  0.394  1.0
  O  O10  1  0.310  0.337  0.656  1.0
  O  O11  1  0.363  0.253  0.067  1.0
  O  O12  1  0.886  0.343  0.121  1.0
  O  O13  1  0.114  0.657  0.879  1.0
  O  O14  1  0.637  0.747  0.933  1.0
  O  O15  1  0.690  0.663  0.344  1.0
  O  O16  1  0.288  0.788  0.606  1.0
  O  O17  1  0.148  0.954  0.272  1.0
[/CIF]
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The crystal structure described by LiNiPHO5 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-64°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 50°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 40-54°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), one Ni(2), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one 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(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(2), and one P(1) atom. is represented by the CIF card [CIF]
data_LiNiPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.150
_cell_length_b   5.428
_cell_length_c   7.089
_cell_angle_alpha   106.605
_cell_angle_beta   107.959
_cell_angle_gamma   100.196
_symmetry_Int_Tables_number   1
_cell_volume   172.824
_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  0.746  0.391  0.821  1.0
  Li  Li1  1  0.254  0.609  0.179  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.676  0.362  0.238  1.0
  P  P5  1  0.324  0.638  0.762  1.0
  H  H6  1  0.349  0.075  0.345  1.0
  H  H7  1  0.651  0.925  0.655  1.0
  O  O8  1  0.852  0.046  0.728  1.0
  O  O9  1  0.712  0.212  0.394  1.0
  O  O10  1  0.310  0.337  0.656  1.0
  O  O11  1  0.363  0.253  0.067  1.0
  O  O12  1  0.886  0.343  0.121  1.0
  O  O13  1  0.114  0.657  0.879  1.0
  O  O14  1  0.637  0.747  0.933  1.0
  O  O15  1  0.690  0.663  0.344  1.0
  O  O16  1  0.288  0.788  0.606  1.0
  O  O17  1  0.148  0.954  0.272  1.0
[/CIF]
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