The material structure described by Li2Cr3FeO8 crystallizes in the triclinic P-1 space group. There are two 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 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(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Li site, Li(2) 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 six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 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, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) 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 Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the third Cr site, Cr(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 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 Cr(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share corners with five equivalent O(1)Li2Cr2Fe square pyramids and edges with four equivalent O(4)Li2Cr3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Cr(3), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(1), one Cr(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form OLi2Cr3 square pyramids that share corners with five equivalent O(4)Li2Cr3 square pyramids and edges with four equivalent O(1)Li2Cr2Fe square pyramids. is represented by the CIF card [CIF]
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   5.905
_cell_length_c   5.841
_cell_angle_alpha   59.824
_cell_angle_beta   60.573
_cell_angle_gamma   90.022
_symmetry_Int_Tables_number   1
_cell_volume   146.748
_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  0.500  1.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  1.000  1.000  0.500  1.0
  Cr  Cr3  1  1.000  0.500  1.000  1.0
  Cr  Cr4  1  1.000  0.500  0.500  1.0
  Fe  Fe5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.212  0.231  0.016  1.0
  O  O7  1  0.203  0.742  0.038  1.0
  O  O8  1  0.207  0.233  0.544  1.0
  O  O9  1  0.211  0.730  0.515  1.0
  O  O10  1  0.789  0.270  0.485  1.0
  O  O11  1  0.793  0.767  0.456  1.0
  O  O12  1  0.797  0.258  0.962  1.0
  O  O13  1  0.788  0.769  0.984  1.0
[/CIF]
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The material structure described by Li2Cr3FeO8 crystallizes in the triclinic P-1 space group. There are two 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 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(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Li site, Li(2) 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 six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 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, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) 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 Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the third Cr site, Cr(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 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 Cr(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share corners with five equivalent O(1)Li2Cr2Fe square pyramids and edges with four equivalent O(4)Li2Cr3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Cr(3), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(1), one Cr(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form OLi2Cr3 square pyramids that share corners with five equivalent O(4)Li2Cr3 square pyramids and edges with four equivalent O(1)Li2Cr2Fe square pyramids. is represented by the CIF card [CIF]
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   5.905
_cell_length_c   5.841
_cell_angle_alpha   59.824
_cell_angle_beta   60.573
_cell_angle_gamma   90.022
_symmetry_Int_Tables_number   1
_cell_volume   146.748
_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  0.500  1.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  1.000  1.000  0.500  1.0
  Cr  Cr3  1  1.000  0.500  1.000  1.0
  Cr  Cr4  1  1.000  0.500  0.500  1.0
  Fe  Fe5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.212  0.231  0.016  1.0
  O  O7  1  0.203  0.742  0.038  1.0
  O  O8  1  0.207  0.233  0.544  1.0
  O  O9  1  0.211  0.730  0.515  1.0
  O  O10  1  0.789  0.270  0.485  1.0
  O  O11  1  0.793  0.767  0.456  1.0
  O  O12  1  0.797  0.258  0.962  1.0
  O  O13  1  0.788  0.769  0.984  1.0
[/CIF]
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