The material described by Li3CrFe3O8 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with seven equivalent Fe(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. Cr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with seven equivalent Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Fe(1) atoms to form distorted OLi2CrFe2 square pyramids that share corners with two equivalent O(1)Li2CrFe2 square pyramids, corners with seven equivalent O(2)Li2CrFe2 square pyramids, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(3)Li3Fe3 pentagonal pyramids, edges with two equivalent O(1)Li2CrFe2 square pyramids, and edges with two equivalent O(2)Li2CrFe2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Fe(1) atoms to form OLi2CrFe2 square pyramids that share corners with two equivalent O(2)Li2CrFe2 square pyramids, corners with seven equivalent O(1)Li2CrFe2 square pyramids, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(3)Li3Fe3 pentagonal pyramids, edges with two equivalent O(1)Li2CrFe2 square pyramids, and edges with two equivalent O(2)Li2CrFe2 square pyramids. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six equivalent O(4)Li3Fe3 octahedra, edges with six equivalent O(1)Li2CrFe2 square pyramids, and edges with six equivalent O(2)Li2CrFe2 square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth O site, O(4) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(3)Li3Fe3 pentagonal pyramids, edges with six equivalent O(1)Li2CrFe2 square pyramids, and edges with six equivalent O(2)Li2CrFe2 square pyramids. is represented by the CIF card [CIF]
data_Li3CrFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.893
_cell_length_b   5.893
_cell_length_c   9.586
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.277
_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  0.657  0.829  0.056  1.0
  Li  Li1  1  0.171  0.343  0.056  1.0
  Li  Li2  1  0.171  0.829  0.056  1.0
  Li  Li3  1  0.829  0.171  0.556  1.0
  Li  Li4  1  0.829  0.657  0.556  1.0
  Li  Li5  1  0.343  0.171  0.556  1.0
  Cr  Cr6  1  0.333  0.667  0.512  1.0
  Cr  Cr7  1  0.667  0.333  0.012  1.0
  Fe  Fe8  1  0.662  0.831  0.787  1.0
  Fe  Fe9  1  0.169  0.338  0.787  1.0
  Fe  Fe10  1  0.169  0.831  0.787  1.0
  Fe  Fe11  1  0.831  0.169  0.287  1.0
  Fe  Fe12  1  0.831  0.662  0.287  1.0
  Fe  Fe13  1  0.338  0.169  0.287  1.0
  O  O14  1  0.665  0.832  0.408  1.0
  O  O15  1  0.480  0.520  0.651  1.0
  O  O16  1  0.333  0.667  0.904  1.0
  O  O17  1  0.480  0.960  0.651  1.0
  O  O18  1  0.168  0.335  0.408  1.0
  O  O19  1  0.040  0.520  0.651  1.0
  O  O20  1  0.168  0.832  0.408  1.0
  O  O21  1  0.832  0.168  0.908  1.0
  O  O22  1  0.960  0.480  0.151  1.0
  O  O23  1  0.667  0.333  0.404  1.0
  O  O24  1  0.520  0.040  0.151  1.0
  O  O25  1  0.832  0.665  0.908  1.0
  O  O26  1  0.000  0.000  0.678  1.0
  O  O27  1  0.000  0.000  0.178  1.0
  O  O28  1  0.520  0.480  0.151  1.0
  O  O29  1  0.335  0.168  0.908  1.0
[/CIF]
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The material described by Li3CrFe3O8 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with seven equivalent Fe(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. Cr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with seven equivalent Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Fe(1) atoms to form distorted OLi2CrFe2 square pyramids that share corners with two equivalent O(1)Li2CrFe2 square pyramids, corners with seven equivalent O(2)Li2CrFe2 square pyramids, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(3)Li3Fe3 pentagonal pyramids, edges with two equivalent O(1)Li2CrFe2 square pyramids, and edges with two equivalent O(2)Li2CrFe2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Fe(1) atoms to form OLi2CrFe2 square pyramids that share corners with two equivalent O(2)Li2CrFe2 square pyramids, corners with seven equivalent O(1)Li2CrFe2 square pyramids, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(3)Li3Fe3 pentagonal pyramids, edges with two equivalent O(1)Li2CrFe2 square pyramids, and edges with two equivalent O(2)Li2CrFe2 square pyramids. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six equivalent O(4)Li3Fe3 octahedra, edges with six equivalent O(1)Li2CrFe2 square pyramids, and edges with six equivalent O(2)Li2CrFe2 square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth O site, O(4) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(3)Li3Fe3 pentagonal pyramids, edges with six equivalent O(1)Li2CrFe2 square pyramids, and edges with six equivalent O(2)Li2CrFe2 square pyramids. is represented by the CIF card [CIF]
data_Li3CrFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.893
_cell_length_b   5.893
_cell_length_c   9.586
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.277
_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  0.657  0.829  0.056  1.0
  Li  Li1  1  0.171  0.343  0.056  1.0
  Li  Li2  1  0.171  0.829  0.056  1.0
  Li  Li3  1  0.829  0.171  0.556  1.0
  Li  Li4  1  0.829  0.657  0.556  1.0
  Li  Li5  1  0.343  0.171  0.556  1.0
  Cr  Cr6  1  0.333  0.667  0.512  1.0
  Cr  Cr7  1  0.667  0.333  0.012  1.0
  Fe  Fe8  1  0.662  0.831  0.787  1.0
  Fe  Fe9  1  0.169  0.338  0.787  1.0
  Fe  Fe10  1  0.169  0.831  0.787  1.0
  Fe  Fe11  1  0.831  0.169  0.287  1.0
  Fe  Fe12  1  0.831  0.662  0.287  1.0
  Fe  Fe13  1  0.338  0.169  0.287  1.0
  O  O14  1  0.665  0.832  0.408  1.0
  O  O15  1  0.480  0.520  0.651  1.0
  O  O16  1  0.333  0.667  0.904  1.0
  O  O17  1  0.480  0.960  0.651  1.0
  O  O18  1  0.168  0.335  0.408  1.0
  O  O19  1  0.040  0.520  0.651  1.0
  O  O20  1  0.168  0.832  0.408  1.0
  O  O21  1  0.832  0.168  0.908  1.0
  O  O22  1  0.960  0.480  0.151  1.0
  O  O23  1  0.667  0.333  0.404  1.0
  O  O24  1  0.520  0.040  0.151  1.0
  O  O25  1  0.832  0.665  0.908  1.0
  O  O26  1  0.000  0.000  0.678  1.0
  O  O27  1  0.000  0.000  0.178  1.0
  O  O28  1  0.520  0.480  0.151  1.0
  O  O29  1  0.335  0.168  0.908  1.0
[/CIF]
.