The material described by Li4Cr5FeO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with three equivalent Cr(2)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CrO6 octahedra. Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Cr(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(2), and one Fe(1) atom to form OLi2Cr2Fe trigonal bipyramids that share corners with two equivalent O(2)Li2Cr3 trigonal bipyramids, corners with three equivalent O(1)Li2Cr2Fe trigonal bipyramids,  an edgeedge with one O(2)Li2Cr3 trigonal bipyramid, and edges with four equivalent O(1)Li2Cr2Fe trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(3), and two equivalent Cr(1) atoms to form OLi2Cr3 trigonal bipyramids that share corners with two equivalent O(1)Li2Cr2Fe trigonal bipyramids, corners with three equivalent O(2)Li2Cr3 trigonal bipyramids,  an edgeedge with one O(1)Li2Cr2Fe trigonal bipyramid, and edges with four equivalent O(2)Li2Cr3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Cr(2) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li4Cr5FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.153
_cell_length_b   5.153
_cell_length_c   10.136
_cell_angle_alpha   89.906
_cell_angle_beta   89.906
_cell_angle_gamma   120.199
_symmetry_Int_Tables_number   1
_cell_volume   232.658
_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  0.851  0.347  0.250  1.0
  Li  Li1  1  0.653  0.149  0.750  1.0
  Li  Li2  1  0.347  0.851  0.250  1.0
  Li  Li3  1  0.149  0.653  0.750  1.0
  Cr  Cr4  1  0.835  0.165  0.500  1.0
  Cr  Cr5  1  0.335  0.665  0.000  1.0
  Cr  Cr6  1  0.665  0.335  0.000  1.0
  Cr  Cr7  1  0.165  0.835  0.500  1.0
  Cr  Cr8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.991  0.337  0.893  1.0
  O  O11  1  0.663  0.009  0.107  1.0
  O  O12  1  0.835  0.492  0.605  1.0
  O  O13  1  0.492  0.835  0.605  1.0
  O  O14  1  0.508  0.165  0.395  1.0
  O  O15  1  0.830  0.830  0.407  1.0
  O  O16  1  0.165  0.508  0.395  1.0
  O  O17  1  0.337  0.991  0.893  1.0
  O  O18  1  0.676  0.676  0.904  1.0
  O  O19  1  0.009  0.663  0.107  1.0
  O  O20  1  0.324  0.324  0.096  1.0
  O  O21  1  0.170  0.170  0.593  1.0
[/CIF]
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The material described by Li4Cr5FeO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with three equivalent Cr(2)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CrO6 octahedra. Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Cr(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(2), and one Fe(1) atom to form OLi2Cr2Fe trigonal bipyramids that share corners with two equivalent O(2)Li2Cr3 trigonal bipyramids, corners with three equivalent O(1)Li2Cr2Fe trigonal bipyramids,  an edgeedge with one O(2)Li2Cr3 trigonal bipyramid, and edges with four equivalent O(1)Li2Cr2Fe trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(3), and two equivalent Cr(1) atoms to form OLi2Cr3 trigonal bipyramids that share corners with two equivalent O(1)Li2Cr2Fe trigonal bipyramids, corners with three equivalent O(2)Li2Cr3 trigonal bipyramids,  an edgeedge with one O(1)Li2Cr2Fe trigonal bipyramid, and edges with four equivalent O(2)Li2Cr3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Cr(2) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li4Cr5FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.153
_cell_length_b   5.153
_cell_length_c   10.136
_cell_angle_alpha   89.906
_cell_angle_beta   89.906
_cell_angle_gamma   120.199
_symmetry_Int_Tables_number   1
_cell_volume   232.658
_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  0.851  0.347  0.250  1.0
  Li  Li1  1  0.653  0.149  0.750  1.0
  Li  Li2  1  0.347  0.851  0.250  1.0
  Li  Li3  1  0.149  0.653  0.750  1.0
  Cr  Cr4  1  0.835  0.165  0.500  1.0
  Cr  Cr5  1  0.335  0.665  0.000  1.0
  Cr  Cr6  1  0.665  0.335  0.000  1.0
  Cr  Cr7  1  0.165  0.835  0.500  1.0
  Cr  Cr8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.991  0.337  0.893  1.0
  O  O11  1  0.663  0.009  0.107  1.0
  O  O12  1  0.835  0.492  0.605  1.0
  O  O13  1  0.492  0.835  0.605  1.0
  O  O14  1  0.508  0.165  0.395  1.0
  O  O15  1  0.830  0.830  0.407  1.0
  O  O16  1  0.165  0.508  0.395  1.0
  O  O17  1  0.337  0.991  0.893  1.0
  O  O18  1  0.676  0.676  0.904  1.0
  O  O19  1  0.009  0.663  0.107  1.0
  O  O20  1  0.324  0.324  0.096  1.0
  O  O21  1  0.170  0.170  0.593  1.0
[/CIF]
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