The crystal structure described by Li3Cr3FeO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. 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)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra 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 three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2Cr2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share corners with nine equivalent O(2)Li2Cr2Fe square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li2Cr2Fe square pyramids. is represented by the CIF card [CIF]
data_Li3Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   5.952
_cell_length_c   5.952
_cell_angle_alpha   59.248
_cell_angle_beta   59.248
_cell_angle_gamma   59.248
_symmetry_Int_Tables_number   1
_cell_volume   146.540
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.741  0.741  0.741  1.0
  O  O8  1  0.757  0.229  0.229  1.0
  O  O9  1  0.229  0.229  0.757  1.0
  O  O10  1  0.259  0.259  0.259  1.0
  O  O11  1  0.229  0.757  0.229  1.0
  O  O12  1  0.243  0.771  0.771  1.0
  O  O13  1  0.771  0.771  0.243  1.0
  O  O14  1  0.771  0.243  0.771  1.0
[/CIF]
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The crystal structure described by Li3Cr3FeO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. 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)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra 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 three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2Cr2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share corners with nine equivalent O(2)Li2Cr2Fe square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li2Cr2Fe square pyramids. is represented by the CIF card [CIF]
data_Li3Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   5.952
_cell_length_c   5.952
_cell_angle_alpha   59.248
_cell_angle_beta   59.248
_cell_angle_gamma   59.248
_symmetry_Int_Tables_number   1
_cell_volume   146.540
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.741  0.741  0.741  1.0
  O  O8  1  0.757  0.229  0.229  1.0
  O  O9  1  0.229  0.229  0.757  1.0
  O  O10  1  0.259  0.259  0.259  1.0
  O  O11  1  0.229  0.757  0.229  1.0
  O  O12  1  0.243  0.771  0.771  1.0
  O  O13  1  0.771  0.771  0.243  1.0
  O  O14  1  0.771  0.243  0.771  1.0
[/CIF]
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