The material structure described by Li2Cr3FeO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)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, and edges with two equivalent Fe(1)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.930
_cell_length_b   5.930
_cell_length_c   5.995
_cell_angle_alpha   60.452
_cell_angle_beta   60.452
_cell_angle_gamma   59.510
_symmetry_Int_Tables_number   1
_cell_volume   149.494
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.739  0.739  0.295  1.0
  O  O7  1  0.771  0.271  0.712  1.0
  O  O8  1  0.758  0.758  0.705  1.0
  O  O9  1  0.271  0.771  0.712  1.0
  O  O10  1  0.729  0.229  0.288  1.0
  O  O11  1  0.242  0.242  0.295  1.0
  O  O12  1  0.229  0.729  0.288  1.0
  O  O13  1  0.261  0.261  0.705  1.0
[/CIF]
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The material structure described by Li2Cr3FeO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)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, and edges with two equivalent Fe(1)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.930
_cell_length_b   5.930
_cell_length_c   5.995
_cell_angle_alpha   60.452
_cell_angle_beta   60.452
_cell_angle_gamma   59.510
_symmetry_Int_Tables_number   1
_cell_volume   149.494
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.739  0.739  0.295  1.0
  O  O7  1  0.771  0.271  0.712  1.0
  O  O8  1  0.758  0.758  0.705  1.0
  O  O9  1  0.271  0.771  0.712  1.0
  O  O10  1  0.729  0.229  0.288  1.0
  O  O11  1  0.242  0.242  0.295  1.0
  O  O12  1  0.229  0.729  0.288  1.0
  O  O13  1  0.261  0.261  0.705  1.0
[/CIF]
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