The material structure described by Li4CrFe3O8 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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 Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with six equivalent O(1)Li3CrFe2 octahedra, edges with four equivalent O(1)Li3CrFe2 octahedra, edges with four equivalent O(2)Li3CrFe2 octahedra, and edges with four equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Fe(2) atoms to form OLi3CrFe2 octahedra that share corners with two equivalent O(2)Li3CrFe2 octahedra, corners with four equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(2)Li3CrFe2 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, and edges with eight equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(3)Li3Fe3 octahedra, corners with four equivalent O(2)Li3CrFe2 octahedra, edges with two equivalent O(2)Li3CrFe2 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, and edges with eight equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li4CrFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   5.161
_cell_length_c   5.180
_cell_angle_alpha   70.539
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.993
_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  0.249  0.000  0.000  1.0
  Li  Li1  1  0.751  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.250  0.500  0.500  1.0
  Fe  Fe7  1  0.750  0.500  0.500  1.0
  O  O8  1  0.249  0.758  0.727  1.0
  O  O9  1  0.751  0.758  0.727  1.0
  O  O10  1  0.000  0.745  0.273  1.0
  O  O11  1  0.000  0.255  0.727  1.0
  O  O12  1  0.500  0.742  0.271  1.0
  O  O13  1  0.249  0.242  0.273  1.0
  O  O14  1  0.500  0.258  0.729  1.0
  O  O15  1  0.751  0.242  0.273  1.0
[/CIF]
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The material structure described by Li4CrFe3O8 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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 Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with six equivalent O(1)Li3CrFe2 octahedra, edges with four equivalent O(1)Li3CrFe2 octahedra, edges with four equivalent O(2)Li3CrFe2 octahedra, and edges with four equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Fe(2) atoms to form OLi3CrFe2 octahedra that share corners with two equivalent O(2)Li3CrFe2 octahedra, corners with four equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(2)Li3CrFe2 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, and edges with eight equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(3)Li3Fe3 octahedra, corners with four equivalent O(2)Li3CrFe2 octahedra, edges with two equivalent O(2)Li3CrFe2 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, and edges with eight equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li4CrFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   5.161
_cell_length_c   5.180
_cell_angle_alpha   70.539
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.993
_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  0.249  0.000  0.000  1.0
  Li  Li1  1  0.751  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.250  0.500  0.500  1.0
  Fe  Fe7  1  0.750  0.500  0.500  1.0
  O  O8  1  0.249  0.758  0.727  1.0
  O  O9  1  0.751  0.758  0.727  1.0
  O  O10  1  0.000  0.745  0.273  1.0
  O  O11  1  0.000  0.255  0.727  1.0
  O  O12  1  0.500  0.742  0.271  1.0
  O  O13  1  0.249  0.242  0.273  1.0
  O  O14  1  0.500  0.258  0.729  1.0
  O  O15  1  0.751  0.242  0.273  1.0
[/CIF]
.