The structure described by Li2CrFeO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Cr(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(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 0-10°. Fe(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(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 0-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with six equivalent O(1)Li3CrFe2 octahedra; edges with four equivalent O(1)Li3CrFe2 octahedra; and edges with eight O(2,2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with six equivalent O(2)Li3Cr2Fe octahedra; edges with four equivalent O(2)Li3Cr2Fe octahedra; and edges with eight O(1,1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with six O(2,2)Li3Cr2Fe octahedra; edges with four equivalent O(2)Li3Cr2Fe octahedra; and edges with eight O(1,1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with six O(1,1)Li3CrFe2 octahedra; edges with four equivalent O(1)Li3CrFe2 octahedra; and edges with eight O(2,2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF card [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.280
_cell_length_b   5.280
_cell_length_c   5.280
_cell_angle_alpha   134.545
_cell_angle_beta   134.545
_cell_angle_gamma   66.238
_symmetry_Int_Tables_number   1
_cell_volume   73.626
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.750  0.250  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.521  0.021  0.500  1.0
  O  O5  1  0.231  0.231  0.000  1.0
  O  O6  1  0.979  0.479  0.500  1.0
  O  O7  1  0.769  0.769  0.000  1.0
[/CIF]
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The structure described by Li2CrFeO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Cr(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(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 0-10°. Fe(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(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 0-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with six equivalent O(1)Li3CrFe2 octahedra; edges with four equivalent O(1)Li3CrFe2 octahedra; and edges with eight O(2,2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with six equivalent O(2)Li3Cr2Fe octahedra; edges with four equivalent O(2)Li3Cr2Fe octahedra; and edges with eight O(1,1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with six O(2,2)Li3Cr2Fe octahedra; edges with four equivalent O(2)Li3Cr2Fe octahedra; and edges with eight O(1,1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with six O(1,1)Li3CrFe2 octahedra; edges with four equivalent O(1)Li3CrFe2 octahedra; and edges with eight O(2,2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF card [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.280
_cell_length_b   5.280
_cell_length_c   5.280
_cell_angle_alpha   134.545
_cell_angle_beta   134.545
_cell_angle_gamma   66.238
_symmetry_Int_Tables_number   1
_cell_volume   73.626
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.750  0.250  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.521  0.021  0.500  1.0
  O  O5  1  0.231  0.231  0.000  1.0
  O  O6  1  0.979  0.479  0.500  1.0
  O  O7  1  0.769  0.769  0.000  1.0
[/CIF]
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