The material structure described by Li4Ni3CuO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Li site, Li(3) 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 six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. 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 six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent Ni(1), and one Cu(1) atom to form distorted OLi3CuNi2 octahedra that share corners with six equivalent O(1)Li3CuNi2 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(3)Li3CuNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Ni(2), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(1)Li3CuNi2 octahedra, and edges with eight equivalent O(3)Li3CuNi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Cu(1) atom to form OLi3CuNi2 octahedra that share corners with six equivalent O(3)Li3CuNi2 octahedra, edges with four equivalent O(1)Li3CuNi2 octahedra, edges with four equivalent O(3)Li3CuNi2 octahedra, and edges with four equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li4CuNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   5.951
_cell_length_c   5.726
_cell_angle_alpha   61.906
_cell_angle_beta   89.999
_cell_angle_gamma   117.926
_symmetry_Int_Tables_number   1
_cell_volume   142.001
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  1.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Li  Li3  1  1.000  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.726  0.452  0.300  1.0
  O  O9  1  0.274  0.548  0.700  1.0
  O  O10  1  0.253  0.506  0.267  1.0
  O  O11  1  0.747  0.494  0.733  1.0
  O  O12  1  0.759  0.007  0.774  1.0
  O  O13  1  0.249  0.007  0.774  1.0
  O  O14  1  0.751  0.993  0.226  1.0
  O  O15  1  0.241  0.993  0.226  1.0
[/CIF]
.
The material structure described by Li4Ni3CuO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Li site, Li(3) 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 six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. 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 six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent Ni(1), and one Cu(1) atom to form distorted OLi3CuNi2 octahedra that share corners with six equivalent O(1)Li3CuNi2 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(3)Li3CuNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Ni(2), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(1)Li3CuNi2 octahedra, and edges with eight equivalent O(3)Li3CuNi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Cu(1) atom to form OLi3CuNi2 octahedra that share corners with six equivalent O(3)Li3CuNi2 octahedra, edges with four equivalent O(1)Li3CuNi2 octahedra, edges with four equivalent O(3)Li3CuNi2 octahedra, and edges with four equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li4CuNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   5.951
_cell_length_c   5.726
_cell_angle_alpha   61.906
_cell_angle_beta   89.999
_cell_angle_gamma   117.926
_symmetry_Int_Tables_number   1
_cell_volume   142.001
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  1.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Li  Li3  1  1.000  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.726  0.452  0.300  1.0
  O  O9  1  0.274  0.548  0.700  1.0
  O  O10  1  0.253  0.506  0.267  1.0
  O  O11  1  0.747  0.494  0.733  1.0
  O  O12  1  0.759  0.007  0.774  1.0
  O  O13  1  0.249  0.007  0.774  1.0
  O  O14  1  0.751  0.993  0.226  1.0
  O  O15  1  0.241  0.993  0.226  1.0
[/CIF]
.