The material structure described by Li5Cr3FeO8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Li site, Li(3) 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 Cr(2)O6 octahedra, edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted linear geometry to two equivalent Li(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Fe(1) is bonded to two equivalent Li(1), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeLi2O6 hexagonal bipyramids that share edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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(2), one Li(3), one Cr(2), one Cr(3), and one Fe(1) atom to form distorted corner-sharing OLi2Cr2Fe square pyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Cr(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Cr(3), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li5Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.994
_cell_length_b   5.997
_cell_length_c   6.051
_cell_angle_alpha   119.502
_cell_angle_beta   90.278
_cell_angle_gamma   119.869
_symmetry_Int_Tables_number   1
_cell_volume   154.885
_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  0.665  0.729  0.201  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.335  0.271  0.799  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Cr  Cr6  1  0.000  0.500  0.000  1.0
  Cr  Cr7  1  0.500  0.000  0.000  1.0
  Fe  Fe8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.710  0.969  0.774  1.0
  O  O10  1  0.784  0.508  0.236  1.0
  O  O11  1  0.261  0.514  0.233  1.0
  O  O12  1  0.794  0.042  0.228  1.0
  O  O13  1  0.206  0.958  0.772  1.0
  O  O14  1  0.739  0.486  0.767  1.0
  O  O15  1  0.216  0.492  0.764  1.0
  O  O16  1  0.290  0.031  0.226  1.0
[/CIF]
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The material structure described by Li5Cr3FeO8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Li site, Li(3) 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 Cr(2)O6 octahedra, edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted linear geometry to two equivalent Li(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Fe(1) is bonded to two equivalent Li(1), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeLi2O6 hexagonal bipyramids that share edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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(2), one Li(3), one Cr(2), one Cr(3), and one Fe(1) atom to form distorted corner-sharing OLi2Cr2Fe square pyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Cr(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Cr(3), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li5Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.994
_cell_length_b   5.997
_cell_length_c   6.051
_cell_angle_alpha   119.502
_cell_angle_beta   90.278
_cell_angle_gamma   119.869
_symmetry_Int_Tables_number   1
_cell_volume   154.885
_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  0.665  0.729  0.201  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.335  0.271  0.799  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Cr  Cr6  1  0.000  0.500  0.000  1.0
  Cr  Cr7  1  0.500  0.000  0.000  1.0
  Fe  Fe8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.710  0.969  0.774  1.0
  O  O10  1  0.784  0.508  0.236  1.0
  O  O11  1  0.261  0.514  0.233  1.0
  O  O12  1  0.794  0.042  0.228  1.0
  O  O13  1  0.206  0.958  0.772  1.0
  O  O14  1  0.739  0.486  0.767  1.0
  O  O15  1  0.216  0.492  0.764  1.0
  O  O16  1  0.290  0.031  0.226  1.0
[/CIF]
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