The material described by Li2Ni(PO4)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-81°. Ni(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), and one P(1) atom to form distorted edge-sharing OLi2NiP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) 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(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Ni(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.901
_cell_length_b   4.901
_cell_length_c   6.349
_cell_angle_alpha   89.757
_cell_angle_beta   89.757
_cell_angle_gamma   66.125
_symmetry_Int_Tables_number   1
_cell_volume   139.457
_cell_formula_units_Z   1
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  0.498  0.498  0.493  1.0
  Li  Li1  1  0.826  0.826  0.737  1.0
  Ni  Ni2  1  0.498  0.498  0.004  1.0
  P  P3  1  0.143  0.143  0.762  1.0
  P  P4  1  0.857  0.857  0.236  1.0
  O  O5  1  0.797  0.264  0.763  1.0
  O  O6  1  0.754  0.754  0.441  1.0
  O  O7  1  0.747  0.747  0.036  1.0
  O  O8  1  0.201  0.732  0.237  1.0
  O  O9  1  0.255  0.255  0.959  1.0
  O  O10  1  0.732  0.201  0.237  1.0
  O  O11  1  0.254  0.254  0.565  1.0
  O  O12  1  0.264  0.797  0.763  1.0
[/CIF]
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The material described by Li2Ni(PO4)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-81°. Ni(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), and one P(1) atom to form distorted edge-sharing OLi2NiP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) 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(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Ni(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.901
_cell_length_b   4.901
_cell_length_c   6.349
_cell_angle_alpha   89.757
_cell_angle_beta   89.757
_cell_angle_gamma   66.125
_symmetry_Int_Tables_number   1
_cell_volume   139.457
_cell_formula_units_Z   1
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  0.498  0.498  0.493  1.0
  Li  Li1  1  0.826  0.826  0.737  1.0
  Ni  Ni2  1  0.498  0.498  0.004  1.0
  P  P3  1  0.143  0.143  0.762  1.0
  P  P4  1  0.857  0.857  0.236  1.0
  O  O5  1  0.797  0.264  0.763  1.0
  O  O6  1  0.754  0.754  0.441  1.0
  O  O7  1  0.747  0.747  0.036  1.0
  O  O8  1  0.201  0.732  0.237  1.0
  O  O9  1  0.255  0.255  0.959  1.0
  O  O10  1  0.732  0.201  0.237  1.0
  O  O11  1  0.254  0.254  0.565  1.0
  O  O12  1  0.264  0.797  0.763  1.0
[/CIF]
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