The material described by Li4Cr3NiO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with two equivalent O(4)Li3Cr2Ni octahedra, edges with two equivalent O(1)Li3Cr3 octahedra, edges with three equivalent O(2)Li3Cr2Ni octahedra, edges with three equivalent O(4)Li3Cr2Ni octahedra, and edges with four equivalent O(3)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(4)Li3Cr2Ni octahedra, corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with two equivalent O(1)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3Cr2Ni octahedra, edges with three equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(4)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(2)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with two equivalent O(4)Li3Cr2Ni octahedra,  an edgeedge with one O(3)Li3Cr2Ni octahedra, edges with three equivalent O(4)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(2)Li3Cr2Ni octahedra,  a cornercorner with one O(4)Li3Cr2Ni octahedra, corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with two equivalent O(1)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr2Ni octahedra, edges with three equivalent O(3)Li3Cr2Ni octahedra, edges with three equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_Li4Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.101
_cell_length_b   5.111
_cell_length_c   5.878
_cell_angle_alpha   90.105
_cell_angle_beta   106.672
_cell_angle_gamma   99.525
_symmetry_Int_Tables_number   1
_cell_volume   144.573
_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  0.495  0.748  0.872  1.0
  Li  Li1  1  0.505  0.252  0.128  1.0
  Li  Li2  1  0.500  0.746  0.378  1.0
  Li  Li3  1  0.500  0.254  0.622  1.0
  Cr  Cr4  1  0.000  0.500  0.000  1.0
  Cr  Cr5  1  0.998  0.997  0.252  1.0
  Cr  Cr6  1  0.002  0.003  0.748  1.0
  Ni  Ni7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.223  0.870  0.054  1.0
  O  O9  1  0.777  0.130  0.946  1.0
  O  O10  1  0.223  0.369  0.304  1.0
  O  O11  1  0.771  0.635  0.187  1.0
  O  O12  1  0.230  0.882  0.555  1.0
  O  O13  1  0.770  0.118  0.445  1.0
  O  O14  1  0.229  0.365  0.813  1.0
  O  O15  1  0.777  0.631  0.696  1.0
[/CIF]
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The material described by Li4Cr3NiO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with two equivalent O(4)Li3Cr2Ni octahedra, edges with two equivalent O(1)Li3Cr3 octahedra, edges with three equivalent O(2)Li3Cr2Ni octahedra, edges with three equivalent O(4)Li3Cr2Ni octahedra, and edges with four equivalent O(3)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(4)Li3Cr2Ni octahedra, corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with two equivalent O(1)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3Cr2Ni octahedra, edges with three equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(4)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Cr(1), one Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(2)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with two equivalent O(4)Li3Cr2Ni octahedra,  an edgeedge with one O(3)Li3Cr2Ni octahedra, edges with three equivalent O(4)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(2)Li3Cr2Ni octahedra,  a cornercorner with one O(4)Li3Cr2Ni octahedra, corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with two equivalent O(1)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr2Ni octahedra, edges with three equivalent O(3)Li3Cr2Ni octahedra, edges with three equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3Cr2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_Li4Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.101
_cell_length_b   5.111
_cell_length_c   5.878
_cell_angle_alpha   90.105
_cell_angle_beta   106.672
_cell_angle_gamma   99.525
_symmetry_Int_Tables_number   1
_cell_volume   144.573
_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  0.495  0.748  0.872  1.0
  Li  Li1  1  0.505  0.252  0.128  1.0
  Li  Li2  1  0.500  0.746  0.378  1.0
  Li  Li3  1  0.500  0.254  0.622  1.0
  Cr  Cr4  1  0.000  0.500  0.000  1.0
  Cr  Cr5  1  0.998  0.997  0.252  1.0
  Cr  Cr6  1  0.002  0.003  0.748  1.0
  Ni  Ni7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.223  0.870  0.054  1.0
  O  O9  1  0.777  0.130  0.946  1.0
  O  O10  1  0.223  0.369  0.304  1.0
  O  O11  1  0.771  0.635  0.187  1.0
  O  O12  1  0.230  0.882  0.555  1.0
  O  O13  1  0.770  0.118  0.445  1.0
  O  O14  1  0.229  0.365  0.813  1.0
  O  O15  1  0.777  0.631  0.696  1.0
[/CIF]
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