The crystal structure described by Li5Cr3NiO8 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), and two equivalent O(2) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-62°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Cr site, Cr(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Ni(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Ni(1) atom. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(2), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share edges with four equivalent O(5)Li3Cr2Ni octahedra and edges with two equivalent O(4)Li3Cr3 pentagonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms to form distorted edge-sharing OLi3Cr3 pentagonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share edges with two equivalent O(3)Li3Cr2Ni octahedra, edges with two equivalent O(5)Li3Cr2Ni octahedra, and edges with two equivalent O(4)Li3Cr3 pentagonal pyramids. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(1), one Li(4), two equivalent Li(2), two equivalent Cr(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.993
_cell_length_b   5.993
_cell_length_c   9.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.411
_symmetry_Int_Tables_number   1
_cell_volume   304.171
_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  0.505  0.495  0.014  1.0
  Li  Li1  1  0.495  0.505  0.514  1.0
  Li  Li2  1  0.888  0.687  0.440  1.0
  Li  Li3  1  0.313  0.112  0.440  1.0
  Li  Li4  1  0.299  0.701  0.444  1.0
  Li  Li5  1  0.172  0.828  0.216  1.0
  Li  Li6  1  0.687  0.888  0.940  1.0
  Li  Li7  1  0.701  0.299  0.944  1.0
  Li  Li8  1  0.828  0.172  0.716  1.0
  Li  Li9  1  0.112  0.313  0.940  1.0
  Cr  Cr10  1  0.832  0.672  0.714  1.0
  Cr  Cr11  1  0.328  0.168  0.714  1.0
  Cr  Cr12  1  0.327  0.673  0.714  1.0
  Cr  Cr13  1  0.673  0.327  0.214  1.0
  Cr  Cr14  1  0.672  0.832  0.214  1.0
  Cr  Cr15  1  0.168  0.328  0.214  1.0
  Ni  Ni16  1  0.165  0.835  0.970  1.0
  Ni  Ni17  1  0.835  0.165  0.470  1.0
  O  O18  1  0.495  0.505  0.824  1.0
  O  O19  1  0.505  0.495  0.324  1.0
  O  O20  1  0.828  0.658  0.098  1.0
  O  O21  1  0.005  0.995  0.833  1.0
  O  O22  1  0.342  0.172  0.098  1.0
  O  O23  1  0.163  0.837  0.599  1.0
  O  O24  1  0.004  0.520  0.832  1.0
  O  O25  1  0.480  0.996  0.832  1.0
  O  O26  1  0.657  0.343  0.595  1.0
  O  O27  1  0.343  0.657  0.095  1.0
  O  O28  1  0.520  0.004  0.332  1.0
  O  O29  1  0.658  0.828  0.598  1.0
  O  O30  1  0.996  0.480  0.332  1.0
  O  O31  1  0.837  0.163  0.099  1.0
  O  O32  1  0.995  0.005  0.333  1.0
  O  O33  1  0.172  0.342  0.598  1.0
[/CIF]
.
The crystal structure described by Li5Cr3NiO8 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), and two equivalent O(2) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-62°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Cr site, Cr(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Ni(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Ni(1) atom. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(2), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share edges with four equivalent O(5)Li3Cr2Ni octahedra and edges with two equivalent O(4)Li3Cr3 pentagonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms to form distorted edge-sharing OLi3Cr3 pentagonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share edges with two equivalent O(3)Li3Cr2Ni octahedra, edges with two equivalent O(5)Li3Cr2Ni octahedra, and edges with two equivalent O(4)Li3Cr3 pentagonal pyramids. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(1), one Li(4), two equivalent Li(2), two equivalent Cr(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.993
_cell_length_b   5.993
_cell_length_c   9.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.411
_symmetry_Int_Tables_number   1
_cell_volume   304.171
_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  0.505  0.495  0.014  1.0
  Li  Li1  1  0.495  0.505  0.514  1.0
  Li  Li2  1  0.888  0.687  0.440  1.0
  Li  Li3  1  0.313  0.112  0.440  1.0
  Li  Li4  1  0.299  0.701  0.444  1.0
  Li  Li5  1  0.172  0.828  0.216  1.0
  Li  Li6  1  0.687  0.888  0.940  1.0
  Li  Li7  1  0.701  0.299  0.944  1.0
  Li  Li8  1  0.828  0.172  0.716  1.0
  Li  Li9  1  0.112  0.313  0.940  1.0
  Cr  Cr10  1  0.832  0.672  0.714  1.0
  Cr  Cr11  1  0.328  0.168  0.714  1.0
  Cr  Cr12  1  0.327  0.673  0.714  1.0
  Cr  Cr13  1  0.673  0.327  0.214  1.0
  Cr  Cr14  1  0.672  0.832  0.214  1.0
  Cr  Cr15  1  0.168  0.328  0.214  1.0
  Ni  Ni16  1  0.165  0.835  0.970  1.0
  Ni  Ni17  1  0.835  0.165  0.470  1.0
  O  O18  1  0.495  0.505  0.824  1.0
  O  O19  1  0.505  0.495  0.324  1.0
  O  O20  1  0.828  0.658  0.098  1.0
  O  O21  1  0.005  0.995  0.833  1.0
  O  O22  1  0.342  0.172  0.098  1.0
  O  O23  1  0.163  0.837  0.599  1.0
  O  O24  1  0.004  0.520  0.832  1.0
  O  O25  1  0.480  0.996  0.832  1.0
  O  O26  1  0.657  0.343  0.595  1.0
  O  O27  1  0.343  0.657  0.095  1.0
  O  O28  1  0.520  0.004  0.332  1.0
  O  O29  1  0.658  0.828  0.598  1.0
  O  O30  1  0.996  0.480  0.332  1.0
  O  O31  1  0.837  0.163  0.099  1.0
  O  O32  1  0.995  0.005  0.333  1.0
  O  O33  1  0.172  0.342  0.598  1.0
[/CIF]
.