The crystal structure described by Li2Cr3NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(1)LiCr3 trigonal pyramids, corners with nine equivalent O(2)LiCr2Ni trigonal pyramids, and edges with three equivalent O(2)LiCr2Ni trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Ni(1) atom to form distorted OLiCr2Ni trigonal pyramids that share corners with three equivalent O(1)LiCr3 trigonal pyramids, corners with nine equivalent O(2)LiCr2Ni trigonal pyramids,  an edgeedge with one O(1)LiCr3 trigonal pyramid, and edges with two equivalent O(2)LiCr2Ni trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.734
_cell_length_b   5.735
_cell_length_c   5.735
_cell_angle_alpha   60.660
_cell_angle_beta   60.651
_cell_angle_gamma   60.657
_symmetry_Int_Tables_number   1
_cell_volume   135.336
_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  0.127  0.127  0.127  1.0
  Li  Li1  1  0.873  0.873  0.873  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.265  0.712  0.265  1.0
  O  O8  1  0.265  0.265  0.712  1.0
  O  O9  1  0.712  0.265  0.265  1.0
  O  O10  1  0.288  0.735  0.735  1.0
  O  O11  1  0.735  0.735  0.288  1.0
  O  O12  1  0.735  0.288  0.735  1.0
  O  O13  1  0.737  0.737  0.737  1.0
[/CIF]
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The crystal structure described by Li2Cr3NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(1)LiCr3 trigonal pyramids, corners with nine equivalent O(2)LiCr2Ni trigonal pyramids, and edges with three equivalent O(2)LiCr2Ni trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Ni(1) atom to form distorted OLiCr2Ni trigonal pyramids that share corners with three equivalent O(1)LiCr3 trigonal pyramids, corners with nine equivalent O(2)LiCr2Ni trigonal pyramids,  an edgeedge with one O(1)LiCr3 trigonal pyramid, and edges with two equivalent O(2)LiCr2Ni trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.734
_cell_length_b   5.735
_cell_length_c   5.735
_cell_angle_alpha   60.660
_cell_angle_beta   60.651
_cell_angle_gamma   60.657
_symmetry_Int_Tables_number   1
_cell_volume   135.336
_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  0.127  0.127  0.127  1.0
  Li  Li1  1  0.873  0.873  0.873  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.265  0.712  0.265  1.0
  O  O8  1  0.265  0.265  0.712  1.0
  O  O9  1  0.712  0.265  0.265  1.0
  O  O10  1  0.288  0.735  0.735  1.0
  O  O11  1  0.735  0.735  0.288  1.0
  O  O12  1  0.735  0.288  0.735  1.0
  O  O13  1  0.737  0.737  0.737  1.0
[/CIF]
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