The material described by Li2Cr3FeO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Cr(1), and one Fe(1) atom to form distorted OLiCr2Fe trigonal pyramids that share  a cornercorner with one O(4)Cr3Fe trigonal pyramid, corners with two equivalent O(3)LiCr2Fe trigonal pyramids,  an edgeedge with one O(4)Cr3Fe trigonal pyramid, and edges with two equivalent O(3)LiCr2Fe trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Cr(1) and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   5.890
_cell_length_c   5.890
_cell_angle_alpha   60.219
_cell_angle_beta   60.219
_cell_angle_gamma   60.219
_symmetry_Int_Tables_number   1
_cell_volume   145.206
_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  0.876  0.876  0.876  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.989  0.502  0.502  1.0
  Cr  Cr3  1  0.502  0.989  0.502  1.0
  Cr  Cr4  1  0.502  0.502  0.989  1.0
  Fe  Fe5  1  0.119  0.119  0.119  1.0
  O  O6  1  0.739  0.739  0.739  1.0
  O  O7  1  0.751  0.751  0.286  1.0
  O  O8  1  0.751  0.286  0.751  1.0
  O  O9  1  0.286  0.751  0.751  1.0
  O  O10  1  0.724  0.252  0.252  1.0
  O  O11  1  0.252  0.724  0.252  1.0
  O  O12  1  0.252  0.252  0.724  1.0
  O  O13  1  0.256  0.256  0.256  1.0
[/CIF]
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The material described by Li2Cr3FeO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Cr(1), and one Fe(1) atom to form distorted OLiCr2Fe trigonal pyramids that share  a cornercorner with one O(4)Cr3Fe trigonal pyramid, corners with two equivalent O(3)LiCr2Fe trigonal pyramids,  an edgeedge with one O(4)Cr3Fe trigonal pyramid, and edges with two equivalent O(3)LiCr2Fe trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Cr(1) and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   5.890
_cell_length_c   5.890
_cell_angle_alpha   60.219
_cell_angle_beta   60.219
_cell_angle_gamma   60.219
_symmetry_Int_Tables_number   1
_cell_volume   145.206
_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  0.876  0.876  0.876  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.989  0.502  0.502  1.0
  Cr  Cr3  1  0.502  0.989  0.502  1.0
  Cr  Cr4  1  0.502  0.502  0.989  1.0
  Fe  Fe5  1  0.119  0.119  0.119  1.0
  O  O6  1  0.739  0.739  0.739  1.0
  O  O7  1  0.751  0.751  0.286  1.0
  O  O8  1  0.751  0.286  0.751  1.0
  O  O9  1  0.286  0.751  0.751  1.0
  O  O10  1  0.724  0.252  0.252  1.0
  O  O11  1  0.252  0.724  0.252  1.0
  O  O12  1  0.252  0.252  0.724  1.0
  O  O13  1  0.256  0.256  0.256  1.0
[/CIF]
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