The material described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 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(4) 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 Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two 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, 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 three equivalent Cr(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share  a cornercorner with one O(2)Li3Cr2Fe octahedra,  a cornercorner with one O(4)Li3CrFe2 octahedra, corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra,  an edgeedge with one O(1)Li3Cr2Fe octahedra, edges with three equivalent O(3)Li3CrFe2 octahedra, edges with four equivalent O(2)Li3Cr2Fe octahedra, and edges with four equivalent O(4)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share  a cornercorner with one O(1)Li3Cr2Fe octahedra,  a cornercorner with one O(2)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, edges with three equivalent O(3)Li3CrFe2 octahedra, edges with three equivalent O(4)Li3CrFe2 octahedra, and edges with four equivalent O(1)Li3Cr2Fe 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(2), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share  a cornercorner with one O(3)Li3CrFe2 octahedra,  a cornercorner with one O(4)Li3CrFe2 octahedra, corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(2)Li3Cr2Fe octahedra, edges with two equivalent O(3)Li3CrFe2 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, edges with three equivalent O(2)Li3Cr2Fe octahedra, and edges with four equivalent O(4)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share  a cornercorner with one O(1)Li3Cr2Fe octahedra,  a cornercorner with one O(3)Li3CrFe2 octahedra, corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra, edges with three equivalent O(2)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.153
_cell_length_b   5.174
_cell_length_c   5.950
_cell_angle_alpha   106.752
_cell_angle_beta   89.976
_cell_angle_gamma   99.579
_symmetry_Int_Tables_number   1
_cell_volume   149.599
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.499  0.001  0.751  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.501  0.999  0.249  1.0
  Cr  Cr4  1  0.250  0.499  0.875  1.0
  Cr  Cr5  1  0.750  0.501  0.125  1.0
  Fe  Fe6  1  0.750  0.499  0.625  1.0
  Fe  Fe7  1  0.250  0.501  0.375  1.0
  O  O8  1  0.880  0.274  0.820  1.0
  O  O9  1  0.619  0.725  0.932  1.0
  O  O10  1  0.377  0.271  0.569  1.0
  O  O11  1  0.123  0.727  0.684  1.0
  O  O12  1  0.877  0.273  0.316  1.0
  O  O13  1  0.623  0.729  0.431  1.0
  O  O14  1  0.381  0.275  0.068  1.0
  O  O15  1  0.120  0.726  0.180  1.0
[/CIF]
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The material described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 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(4) 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 Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two 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, 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 three equivalent Cr(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share  a cornercorner with one O(2)Li3Cr2Fe octahedra,  a cornercorner with one O(4)Li3CrFe2 octahedra, corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra,  an edgeedge with one O(1)Li3Cr2Fe octahedra, edges with three equivalent O(3)Li3CrFe2 octahedra, edges with four equivalent O(2)Li3Cr2Fe octahedra, and edges with four equivalent O(4)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share  a cornercorner with one O(1)Li3Cr2Fe octahedra,  a cornercorner with one O(2)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, edges with three equivalent O(3)Li3CrFe2 octahedra, edges with three equivalent O(4)Li3CrFe2 octahedra, and edges with four equivalent O(1)Li3Cr2Fe 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(2), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share  a cornercorner with one O(3)Li3CrFe2 octahedra,  a cornercorner with one O(4)Li3CrFe2 octahedra, corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(2)Li3Cr2Fe octahedra, edges with two equivalent O(3)Li3CrFe2 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, edges with three equivalent O(2)Li3Cr2Fe octahedra, and edges with four equivalent O(4)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share  a cornercorner with one O(1)Li3Cr2Fe octahedra,  a cornercorner with one O(3)Li3CrFe2 octahedra, corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra, edges with three equivalent O(2)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.153
_cell_length_b   5.174
_cell_length_c   5.950
_cell_angle_alpha   106.752
_cell_angle_beta   89.976
_cell_angle_gamma   99.579
_symmetry_Int_Tables_number   1
_cell_volume   149.599
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.499  0.001  0.751  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.501  0.999  0.249  1.0
  Cr  Cr4  1  0.250  0.499  0.875  1.0
  Cr  Cr5  1  0.750  0.501  0.125  1.0
  Fe  Fe6  1  0.750  0.499  0.625  1.0
  Fe  Fe7  1  0.250  0.501  0.375  1.0
  O  O8  1  0.880  0.274  0.820  1.0
  O  O9  1  0.619  0.725  0.932  1.0
  O  O10  1  0.377  0.271  0.569  1.0
  O  O11  1  0.123  0.727  0.684  1.0
  O  O12  1  0.877  0.273  0.316  1.0
  O  O13  1  0.623  0.729  0.431  1.0
  O  O14  1  0.381  0.275  0.068  1.0
  O  O15  1  0.120  0.726  0.180  1.0
[/CIF]
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