The material structure described by LiNi(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)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(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-55°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-57°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth 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 sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiNi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.362
_cell_length_c   9.892
_cell_angle_alpha   67.194
_cell_angle_beta   67.194
_cell_angle_gamma   69.931
_symmetry_Int_Tables_number   1
_cell_volume   443.754
_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  0.056  0.944  0.750  1.0
  Li  Li1  1  0.944  0.056  0.250  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  P  P4  1  0.690  0.697  0.803  1.0
  P  P5  1  0.739  0.274  0.525  1.0
  P  P6  1  0.697  0.690  0.303  1.0
  P  P7  1  0.726  0.261  0.975  1.0
  P  P8  1  0.310  0.303  0.197  1.0
  P  P9  1  0.274  0.739  0.025  1.0
  P  P10  1  0.261  0.726  0.475  1.0
  P  P11  1  0.303  0.310  0.697  1.0
  O  O12  1  0.906  0.153  0.596  1.0
  O  O13  1  0.534  0.318  0.659  1.0
  O  O14  1  0.122  0.298  0.173  1.0
  O  O15  1  0.318  0.534  0.159  1.0
  O  O16  1  0.192  0.340  0.851  1.0
  O  O17  1  0.094  0.847  0.404  1.0
  O  O18  1  0.340  0.192  0.351  1.0
  O  O19  1  0.660  0.808  0.649  1.0
  O  O20  1  0.466  0.682  0.341  1.0
  O  O21  1  0.224  0.501  0.565  1.0
  O  O22  1  0.878  0.702  0.827  1.0
  O  O23  1  0.808  0.660  0.149  1.0
  O  O24  1  0.193  0.700  0.922  1.0
  O  O25  1  0.501  0.224  0.065  1.0
  O  O26  1  0.153  0.906  0.096  1.0
  O  O27  1  0.300  0.807  0.578  1.0
  O  O28  1  0.807  0.300  0.078  1.0
  O  O29  1  0.298  0.122  0.673  1.0
  O  O30  1  0.702  0.878  0.327  1.0
  O  O31  1  0.700  0.193  0.422  1.0
  O  O32  1  0.682  0.466  0.841  1.0
  O  O33  1  0.776  0.499  0.435  1.0
  O  O34  1  0.847  0.094  0.904  1.0
  O  O35  1  0.499  0.776  0.935  1.0
[/CIF]
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The material structure described by LiNi(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)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(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-55°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-57°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth 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 sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiNi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.362
_cell_length_c   9.892
_cell_angle_alpha   67.194
_cell_angle_beta   67.194
_cell_angle_gamma   69.931
_symmetry_Int_Tables_number   1
_cell_volume   443.754
_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  0.056  0.944  0.750  1.0
  Li  Li1  1  0.944  0.056  0.250  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  P  P4  1  0.690  0.697  0.803  1.0
  P  P5  1  0.739  0.274  0.525  1.0
  P  P6  1  0.697  0.690  0.303  1.0
  P  P7  1  0.726  0.261  0.975  1.0
  P  P8  1  0.310  0.303  0.197  1.0
  P  P9  1  0.274  0.739  0.025  1.0
  P  P10  1  0.261  0.726  0.475  1.0
  P  P11  1  0.303  0.310  0.697  1.0
  O  O12  1  0.906  0.153  0.596  1.0
  O  O13  1  0.534  0.318  0.659  1.0
  O  O14  1  0.122  0.298  0.173  1.0
  O  O15  1  0.318  0.534  0.159  1.0
  O  O16  1  0.192  0.340  0.851  1.0
  O  O17  1  0.094  0.847  0.404  1.0
  O  O18  1  0.340  0.192  0.351  1.0
  O  O19  1  0.660  0.808  0.649  1.0
  O  O20  1  0.466  0.682  0.341  1.0
  O  O21  1  0.224  0.501  0.565  1.0
  O  O22  1  0.878  0.702  0.827  1.0
  O  O23  1  0.808  0.660  0.149  1.0
  O  O24  1  0.193  0.700  0.922  1.0
  O  O25  1  0.501  0.224  0.065  1.0
  O  O26  1  0.153  0.906  0.096  1.0
  O  O27  1  0.300  0.807  0.578  1.0
  O  O28  1  0.807  0.300  0.078  1.0
  O  O29  1  0.298  0.122  0.673  1.0
  O  O30  1  0.702  0.878  0.327  1.0
  O  O31  1  0.700  0.193  0.422  1.0
  O  O32  1  0.682  0.466  0.841  1.0
  O  O33  1  0.776  0.499  0.435  1.0
  O  O34  1  0.847  0.094  0.904  1.0
  O  O35  1  0.499  0.776  0.935  1.0
[/CIF]
.