The material described by Li6NiO4 crystallizes in the orthorhombic Cmm2 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Li(7)O4 tetrahedra, corners with four equivalent Li(8)O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(5)O4 tetrahedra, and edges with two equivalent Li(6)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(7)O4 tetrahedra, and edges with two equivalent Li(8)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra, edges with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Li(7)O4 tetrahedra, and edges with two equivalent Li(8)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Li(7)O4 tetrahedra, corners with four equivalent Li(8)O4 tetrahedra, edges with two equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(5)O4 tetrahedra, and edges with two equivalent Li(6)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O4 tetrahedra, and edges with two equivalent Li(8)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Ni(3)O4 tetrahedra, and edges with two equivalent Li(7)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Ni(3)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Ni(2)O4 tetrahedra, and edges with two equivalent Li(6)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Ni(2)O4 tetrahedra, and edges with two equivalent Li(5)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with eight equivalent Li(8)O4 tetrahedra, and edges with four equivalent Li(5)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra, edges with two equivalent Li(7)O4 tetrahedra, and edges with two equivalent Li(8)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with eight equivalent Li(7)O4 tetrahedra, and edges with four equivalent Li(6)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the second O site, O(5) is bonded to one Li(3), one Li(4), two equivalent Li(5), two equivalent Li(8), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the third O site, O(6) is bonded to one Li(3), one Li(4), two equivalent Li(6), two equivalent Li(7), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the fourth O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(5), two equivalent Li(8), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the fifth O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(6), two equivalent Li(7), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the sixth O site, O(3) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Li(7), one Li(8), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.665
_cell_length_b   6.560
_cell_length_c   6.639
_cell_angle_alpha   89.977
_cell_angle_beta   90.002
_cell_angle_gamma   89.994
_symmetry_Int_Tables_number   1
_cell_volume   203.152
_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  0.300  0.750  0.750  1.0
  Li  Li1  1  0.800  0.750  0.750  1.0
  Li  Li2  1  0.698  0.250  0.250  1.0
  Li  Li3  1  0.199  0.250  0.250  1.0
  Li  Li4  1  0.252  0.468  0.969  1.0
  Li  Li5  1  0.252  0.032  0.969  1.0
  Li  Li6  1  0.252  0.468  0.531  1.0
  Li  Li7  1  0.252  0.032  0.531  1.0
  Li  Li8  1  0.750  0.969  0.468  1.0
  Li  Li9  1  0.749  0.531  0.468  1.0
  Li  Li10  1  0.749  0.969  0.032  1.0
  Li  Li11  1  0.750  0.531  0.032  1.0
  Ni  Ni12  1  0.247  0.750  0.250  1.0
  Ni  Ni13  1  0.761  0.250  0.750  1.0
  O  O14  1  0.039  0.750  0.986  1.0
  O  O15  1  0.039  0.750  0.514  1.0
  O  O16  1  0.537  0.989  0.750  1.0
  O  O17  1  0.537  0.511  0.750  1.0
  O  O18  1  0.959  0.250  0.483  1.0
  O  O19  1  0.959  0.250  0.017  1.0
  O  O20  1  0.461  0.013  0.250  1.0
  O  O21  1  0.461  0.487  0.250  1.0
[/CIF]
.
The material described by Li6NiO4 crystallizes in the orthorhombic Cmm2 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Li(7)O4 tetrahedra, corners with four equivalent Li(8)O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(5)O4 tetrahedra, and edges with two equivalent Li(6)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(7)O4 tetrahedra, and edges with two equivalent Li(8)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra, edges with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Li(7)O4 tetrahedra, and edges with two equivalent Li(8)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Li(7)O4 tetrahedra, corners with four equivalent Li(8)O4 tetrahedra, edges with two equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(5)O4 tetrahedra, and edges with two equivalent Li(6)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O4 tetrahedra, and edges with two equivalent Li(8)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Ni(3)O4 tetrahedra, and edges with two equivalent Li(7)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Ni(3)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Ni(2)O4 tetrahedra, and edges with two equivalent Li(6)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Ni(2)O4 tetrahedra, and edges with two equivalent Li(5)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with eight equivalent Li(8)O4 tetrahedra, and edges with four equivalent Li(5)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra, edges with two equivalent Li(7)O4 tetrahedra, and edges with two equivalent Li(8)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with eight equivalent Li(7)O4 tetrahedra, and edges with four equivalent Li(6)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the second O site, O(5) is bonded to one Li(3), one Li(4), two equivalent Li(5), two equivalent Li(8), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the third O site, O(6) is bonded to one Li(3), one Li(4), two equivalent Li(6), two equivalent Li(7), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the fourth O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(5), two equivalent Li(8), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the fifth O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(6), two equivalent Li(7), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. In the sixth O site, O(3) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Li(7), one Li(8), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.665
_cell_length_b   6.560
_cell_length_c   6.639
_cell_angle_alpha   89.977
_cell_angle_beta   90.002
_cell_angle_gamma   89.994
_symmetry_Int_Tables_number   1
_cell_volume   203.152
_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  0.300  0.750  0.750  1.0
  Li  Li1  1  0.800  0.750  0.750  1.0
  Li  Li2  1  0.698  0.250  0.250  1.0
  Li  Li3  1  0.199  0.250  0.250  1.0
  Li  Li4  1  0.252  0.468  0.969  1.0
  Li  Li5  1  0.252  0.032  0.969  1.0
  Li  Li6  1  0.252  0.468  0.531  1.0
  Li  Li7  1  0.252  0.032  0.531  1.0
  Li  Li8  1  0.750  0.969  0.468  1.0
  Li  Li9  1  0.749  0.531  0.468  1.0
  Li  Li10  1  0.749  0.969  0.032  1.0
  Li  Li11  1  0.750  0.531  0.032  1.0
  Ni  Ni12  1  0.247  0.750  0.250  1.0
  Ni  Ni13  1  0.761  0.250  0.750  1.0
  O  O14  1  0.039  0.750  0.986  1.0
  O  O15  1  0.039  0.750  0.514  1.0
  O  O16  1  0.537  0.989  0.750  1.0
  O  O17  1  0.537  0.511  0.750  1.0
  O  O18  1  0.959  0.250  0.483  1.0
  O  O19  1  0.959  0.250  0.017  1.0
  O  O20  1  0.461  0.013  0.250  1.0
  O  O21  1  0.461  0.487  0.250  1.0
[/CIF]
.