The material described by Li2NiCu(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-70°. Ni(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-67°. Cu(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-70°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Cu(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Cu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Ni(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Cu(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.044
_cell_length_b   6.037
_cell_length_c   4.743
_cell_angle_alpha   89.975
_cell_angle_beta   91.548
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   287.458
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.281  0.250  0.955  1.0
  Cu  Cu5  1  0.719  0.750  0.044  1.0
  Ni  Ni6  1  0.222  0.750  0.483  1.0
  Ni  Ni7  1  0.778  0.250  0.517  1.0
  P  P8  1  0.097  0.250  0.417  1.0
  P  P9  1  0.407  0.750  0.925  1.0
  P  P10  1  0.593  0.250  0.075  1.0
  P  P11  1  0.903  0.750  0.583  1.0
  O  O12  1  0.049  0.750  0.702  1.0
  O  O13  1  0.104  0.250  0.745  1.0
  O  O14  1  0.164  0.042  0.286  1.0
  O  O15  1  0.165  0.458  0.286  1.0
  O  O16  1  0.335  0.548  0.778  1.0
  O  O17  1  0.335  0.952  0.778  1.0
  O  O18  1  0.403  0.750  0.248  1.0
  O  O19  1  0.448  0.250  0.188  1.0
  O  O20  1  0.552  0.750  0.812  1.0
  O  O21  1  0.597  0.250  0.752  1.0
  O  O22  1  0.665  0.048  0.222  1.0
  O  O23  1  0.665  0.452  0.222  1.0
  O  O24  1  0.835  0.542  0.714  1.0
  O  O25  1  0.835  0.958  0.714  1.0
  O  O26  1  0.896  0.750  0.256  1.0
  O  O27  1  0.951  0.250  0.298  1.0
[/CIF]
.
The material described by Li2NiCu(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-70°. Ni(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-67°. Cu(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-70°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Cu(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Cu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Ni(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Cu(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.044
_cell_length_b   6.037
_cell_length_c   4.743
_cell_angle_alpha   89.975
_cell_angle_beta   91.548
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   287.458
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.281  0.250  0.955  1.0
  Cu  Cu5  1  0.719  0.750  0.044  1.0
  Ni  Ni6  1  0.222  0.750  0.483  1.0
  Ni  Ni7  1  0.778  0.250  0.517  1.0
  P  P8  1  0.097  0.250  0.417  1.0
  P  P9  1  0.407  0.750  0.925  1.0
  P  P10  1  0.593  0.250  0.075  1.0
  P  P11  1  0.903  0.750  0.583  1.0
  O  O12  1  0.049  0.750  0.702  1.0
  O  O13  1  0.104  0.250  0.745  1.0
  O  O14  1  0.164  0.042  0.286  1.0
  O  O15  1  0.165  0.458  0.286  1.0
  O  O16  1  0.335  0.548  0.778  1.0
  O  O17  1  0.335  0.952  0.778  1.0
  O  O18  1  0.403  0.750  0.248  1.0
  O  O19  1  0.448  0.250  0.188  1.0
  O  O20  1  0.552  0.750  0.812  1.0
  O  O21  1  0.597  0.250  0.752  1.0
  O  O22  1  0.665  0.048  0.222  1.0
  O  O23  1  0.665  0.452  0.222  1.0
  O  O24  1  0.835  0.542  0.714  1.0
  O  O25  1  0.835  0.958  0.714  1.0
  O  O26  1  0.896  0.750  0.256  1.0
  O  O27  1  0.951  0.250  0.298  1.0
[/CIF]
.