The material described by Li4Cr3FeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(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 are 5°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two 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 Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(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 are 5°. In the second Cr site, Cr(2) 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 six equivalent Li(2)O6 octahedra, edges with two 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 Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six 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 are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(2), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(1)Li3Cr2Fe octahedra, corners with three equivalent O(2)Li3Cr3 octahedra,  an edgeedge with one O(1)Li3Cr2Fe octahedra, edges with three equivalent O(2)Li3Cr3 octahedra, and edges with eight equivalent O(3)Li3Cr2Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share corners with three equivalent O(1)Li3Cr2Fe octahedra, corners with three equivalent O(2)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3Cr3 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, and edges with eight equivalent O(3)Li3Cr2Fe octahedra. The corner-sharing octahedra are not tilted. 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 Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with six equivalent O(3)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, edges with four equivalent O(3)Li3Cr2Fe octahedra, and edges with four equivalent O(2)Li3Cr3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.908
_cell_length_c   5.935
_cell_angle_alpha   59.848
_cell_angle_beta   90.000
_cell_angle_gamma   73.311
_symmetry_Int_Tables_number   1
_cell_volume   147.732
_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  0.001  0.999  0.500  1.0
  Li  Li1  1  0.999  0.001  1.000  1.0
  Li  Li2  1  1.000  0.500  0.999  1.0
  Li  Li3  1  1.000  0.500  0.501  1.0
  Cr  Cr4  1  0.500  0.500  0.750  1.0
  Cr  Cr5  1  0.500  1.000  0.750  1.0
  Cr  Cr6  1  0.500  0.000  0.250  1.0
  Fe  Fe7  1  0.500  0.500  0.250  1.0
  O  O8  1  0.273  0.239  0.380  1.0
  O  O9  1  0.727  0.761  0.120  1.0
  O  O10  1  0.274  0.241  0.879  1.0
  O  O11  1  0.726  0.759  0.621  1.0
  O  O12  1  0.728  0.257  0.623  1.0
  O  O13  1  0.728  0.257  0.120  1.0
  O  O14  1  0.272  0.743  0.877  1.0
  O  O15  1  0.272  0.743  0.380  1.0
[/CIF]
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The material described by Li4Cr3FeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(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 are 5°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two 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 Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(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 are 5°. In the second Cr site, Cr(2) 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 six equivalent Li(2)O6 octahedra, edges with two 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 Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six 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 are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(2), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(1)Li3Cr2Fe octahedra, corners with three equivalent O(2)Li3Cr3 octahedra,  an edgeedge with one O(1)Li3Cr2Fe octahedra, edges with three equivalent O(2)Li3Cr3 octahedra, and edges with eight equivalent O(3)Li3Cr2Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share corners with three equivalent O(1)Li3Cr2Fe octahedra, corners with three equivalent O(2)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3Cr3 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, and edges with eight equivalent O(3)Li3Cr2Fe octahedra. The corner-sharing octahedra are not tilted. 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 Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with six equivalent O(3)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, edges with four equivalent O(3)Li3Cr2Fe octahedra, and edges with four equivalent O(2)Li3Cr3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.908
_cell_length_c   5.935
_cell_angle_alpha   59.848
_cell_angle_beta   90.000
_cell_angle_gamma   73.311
_symmetry_Int_Tables_number   1
_cell_volume   147.732
_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  0.001  0.999  0.500  1.0
  Li  Li1  1  0.999  0.001  1.000  1.0
  Li  Li2  1  1.000  0.500  0.999  1.0
  Li  Li3  1  1.000  0.500  0.501  1.0
  Cr  Cr4  1  0.500  0.500  0.750  1.0
  Cr  Cr5  1  0.500  1.000  0.750  1.0
  Cr  Cr6  1  0.500  0.000  0.250  1.0
  Fe  Fe7  1  0.500  0.500  0.250  1.0
  O  O8  1  0.273  0.239  0.380  1.0
  O  O9  1  0.727  0.761  0.120  1.0
  O  O10  1  0.274  0.241  0.879  1.0
  O  O11  1  0.726  0.759  0.621  1.0
  O  O12  1  0.728  0.257  0.623  1.0
  O  O13  1  0.728  0.257  0.120  1.0
  O  O14  1  0.272  0.743  0.877  1.0
  O  O15  1  0.272  0.743  0.380  1.0
[/CIF]
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