The structure described by Li2Cr3FeO8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(15), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Cr(5)O6 octahedra,  a cornercorner with one Cr(6)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(14), one O(3), one O(4), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(4)O6 octahedra,  a cornercorner with one Cr(5)O6 octahedra,  a cornercorner with one Cr(6)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(4), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Cr(4)O6 octahedra,  a cornercorner with one Cr(5)O6 octahedra,  a cornercorner with one Cr(6)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-20°. In the fourth Li site, Li(4) is bonded to one O(14), one O(15), one O(16), one O(5), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Cr(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Cr(5)O6 octahedra, and edges with two equivalent Cr(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(12), one O(15), one O(16), one O(3), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the second Cr site, Cr(2) is bonded to one O(10), one O(16), one O(2), one O(3), one O(4), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the third Cr site, Cr(3) is bonded to one O(10), one O(11), one O(13), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(13), one O(15), one O(2), one O(7), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(14), one O(16), one O(2), one O(6), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the sixth Cr site, Cr(6) is bonded to one O(11), one O(14), one O(15), one O(5), one O(7), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(14), one O(3), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-19°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Cr(1), one Cr(4), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(10)Li2Cr2Fe square pyramid,  a cornercorner with one O(15)Li2Cr3 square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid,  an edgeedge with one O(4)Li2Cr2Fe square pyramid,  an edgeedge with one O(15)Li2Cr3 square pyramid,  an edgeedge with one O(9)Li2Cr3 square pyramid, and edges with two equivalent O(8)Li2Cr2Fe square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(2), one Cr(4), and one Cr(5) atom. In the third O site, O(3) is bonded to one Li(2), one Cr(1), one Cr(2), and one Fe(2) atom to form OLiCr2Fe trigonal pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(10)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid,  a cornercorner with one O(15)Li2Cr3 square pyramid,  a cornercorner with one O(9)Li2Cr3 square pyramid, corners with two equivalent O(14)Li2Cr2Fe square pyramids,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2Cr2Fe square pyramid, and  an edgeedge with one O(6)Li2Cr2Fe square pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Cr(2), one Cr(3), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(14)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid, corners with two equivalent O(13)LiCr3 trigonal pyramids,  an edgeedge with one O(1)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(8)Li2Cr2Fe square pyramid, edges with two equivalent O(10)Li2Cr2Fe square pyramids, and  an edgeedge with one O(3)LiCr2Fe trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(4), one Cr(6), one Fe(1), and one Fe(2) atom to form OLiCrFe2 trigonal pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(10)Li2Cr2Fe square pyramid,  a cornercorner with one O(14)Li2Cr2Fe square pyramid,  a cornercorner with one O(4)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid, corners with two equivalent O(15)Li2Cr3 square pyramids,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid, and  an edgeedge with one O(9)Li2Cr3 square pyramid. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Cr(3), one Cr(5), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(10)Li2Cr2Fe square pyramid,  a cornercorner with one O(15)Li2Cr3 square pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2Cr2Fe square pyramid,  an edgeedge with one O(9)Li2Cr3 square pyramid, edges with two equivalent O(14)Li2Cr2Fe square pyramids,  an edgeedge with one O(3)LiCr2Fe trigonal pyramid,  an edgeedge with one O(13)LiCr3 trigonal pyramid, and  an edgeedge with one O(5)LiCrFe2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(3), one Cr(4), and one Cr(6) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Cr(2), one Cr(4), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(4)Li2Cr2Fe square pyramid,  a cornercorner with one O(9)Li2Cr3 square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2Cr2Fe square pyramid,  an edgeedge with one O(15)Li2Cr3 square pyramid, and edges with two equivalent O(1)Li2Cr2Fe square pyramids. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Cr(1), one Cr(5), and one Cr(6) atom to form OLi2Cr3 square pyramids that share  a cornercorner with one O(14)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  an edgeedge with one O(1)Li2Cr2Fe square pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid, edges with two equivalent O(15)Li2Cr3 square pyramids, and  an edgeedge with one O(5)LiCrFe2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Cr(2), one Cr(3), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(6)Li2Cr2Fe square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(8)Li2Cr2Fe square pyramid, edges with two equivalent O(4)Li2Cr2Fe square pyramids,  an edgeedge with one O(3)LiCr2Fe trigonal pyramid, and  an edgeedge with one O(13)LiCr3 trigonal pyramid. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(3), one Cr(6), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Fe(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded to one Li(2), one Cr(3), one Cr(4), and one Cr(5) atom to form OLiCr3 trigonal pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(6)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid,  a cornercorner with one O(15)Li2Cr3 square pyramid,  a cornercorner with one O(9)Li2Cr3 square pyramid, corners with two equivalent O(4)Li2Cr2Fe square pyramids,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid, and  an edgeedge with one O(6)Li2Cr2Fe square pyramid. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(4), one Cr(5), one Cr(6), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(4)Li2Cr2Fe square pyramid,  a cornercorner with one O(9)Li2Cr3 square pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid, corners with two equivalent O(3)LiCr2Fe trigonal pyramids,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(15)Li2Cr3 square pyramid,  an edgeedge with one O(9)Li2Cr3 square pyramid, edges with two equivalent O(6)Li2Cr2Fe square pyramids,  an edgeedge with one O(13)LiCr3 trigonal pyramid, and  an edgeedge with one O(5)LiCrFe2 trigonal pyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(4), one Cr(1), one Cr(4), and one Cr(6) atom to form OLi2Cr3 square pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(6)Li2Cr2Fe square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid, corners with two equivalent O(5)LiCrFe2 trigonal pyramids,  an edgeedge with one O(1)Li2Cr2Fe square pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid,  an edgeedge with one O(8)Li2Cr2Fe square pyramid, and edges with two equivalent O(9)Li2Cr3 square pyramids. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(1), one Cr(2), and one Cr(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.258
_cell_length_b   7.761
_cell_length_c   7.834
_cell_angle_alpha   95.200
_cell_angle_beta   94.616
_cell_angle_gamma   108.857
_symmetry_Int_Tables_number   1
_cell_volume   299.227
_cell_formula_units_Z   2
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  0.998  0.998  0.002  1.0
  Li  Li1  1  0.495  0.500  0.498  1.0
  Li  Li2  1  0.253  0.256  0.757  1.0
  Li  Li3  1  0.746  0.749  0.247  1.0
  Cr  Cr4  1  0.553  0.065  0.186  1.0
  Cr  Cr5  1  0.704  0.183  0.562  1.0
  Cr  Cr6  1  0.046  0.569  0.688  1.0
  Cr  Cr7  1  0.453  0.929  0.811  1.0
  Cr  Cr8  1  0.292  0.818  0.437  1.0
  Cr  Cr9  1  0.205  0.682  0.063  1.0
  Fe  Fe10  1  0.797  0.322  0.940  1.0
  Fe  Fe11  1  0.952  0.432  0.312  1.0
  O  O12  1  0.425  0.143  0.971  1.0
  O  O13  1  0.340  0.025  0.600  1.0
  O  O14  1  0.582  0.276  0.362  1.0
  O  O15  1  0.678  0.399  0.710  1.0
  O  O16  1  0.835  0.534  0.109  1.0
  O  O17  1  0.930  0.656  0.471  1.0
  O  O18  1  0.084  0.773  0.851  1.0
  O  O19  1  0.817  0.103  0.773  1.0
  O  O20  1  0.188  0.903  0.219  1.0
  O  O21  1  0.074  0.358  0.540  1.0
  O  O22  1  0.167  0.467  0.888  1.0
  O  O23  1  0.907  0.207  0.148  1.0
  O  O24  1  0.407  0.714  0.637  1.0
  O  O25  1  0.330  0.612  0.292  1.0
  O  O26  1  0.578  0.856  0.035  1.0
  O  O27  1  0.666  0.970  0.391  1.0
[/CIF]
.
The structure described by Li2Cr3FeO8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(15), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Cr(5)O6 octahedra,  a cornercorner with one Cr(6)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(14), one O(3), one O(4), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(4)O6 octahedra,  a cornercorner with one Cr(5)O6 octahedra,  a cornercorner with one Cr(6)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(4), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Cr(4)O6 octahedra,  a cornercorner with one Cr(5)O6 octahedra,  a cornercorner with one Cr(6)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-20°. In the fourth Li site, Li(4) is bonded to one O(14), one O(15), one O(16), one O(5), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Cr(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Cr(5)O6 octahedra, and edges with two equivalent Cr(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(12), one O(15), one O(16), one O(3), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the second Cr site, Cr(2) is bonded to one O(10), one O(16), one O(2), one O(3), one O(4), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the third Cr site, Cr(3) is bonded to one O(10), one O(11), one O(13), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(13), one O(15), one O(2), one O(7), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(14), one O(16), one O(2), one O(6), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the sixth Cr site, Cr(6) is bonded to one O(11), one O(14), one O(15), one O(5), one O(7), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(14), one O(3), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-19°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Cr(1), one Cr(4), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(10)Li2Cr2Fe square pyramid,  a cornercorner with one O(15)Li2Cr3 square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid,  an edgeedge with one O(4)Li2Cr2Fe square pyramid,  an edgeedge with one O(15)Li2Cr3 square pyramid,  an edgeedge with one O(9)Li2Cr3 square pyramid, and edges with two equivalent O(8)Li2Cr2Fe square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(2), one Cr(4), and one Cr(5) atom. In the third O site, O(3) is bonded to one Li(2), one Cr(1), one Cr(2), and one Fe(2) atom to form OLiCr2Fe trigonal pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(10)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid,  a cornercorner with one O(15)Li2Cr3 square pyramid,  a cornercorner with one O(9)Li2Cr3 square pyramid, corners with two equivalent O(14)Li2Cr2Fe square pyramids,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2Cr2Fe square pyramid, and  an edgeedge with one O(6)Li2Cr2Fe square pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Cr(2), one Cr(3), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(14)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid, corners with two equivalent O(13)LiCr3 trigonal pyramids,  an edgeedge with one O(1)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(8)Li2Cr2Fe square pyramid, edges with two equivalent O(10)Li2Cr2Fe square pyramids, and  an edgeedge with one O(3)LiCr2Fe trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(4), one Cr(6), one Fe(1), and one Fe(2) atom to form OLiCrFe2 trigonal pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(10)Li2Cr2Fe square pyramid,  a cornercorner with one O(14)Li2Cr2Fe square pyramid,  a cornercorner with one O(4)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid, corners with two equivalent O(15)Li2Cr3 square pyramids,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid, and  an edgeedge with one O(9)Li2Cr3 square pyramid. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Cr(3), one Cr(5), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(10)Li2Cr2Fe square pyramid,  a cornercorner with one O(15)Li2Cr3 square pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2Cr2Fe square pyramid,  an edgeedge with one O(9)Li2Cr3 square pyramid, edges with two equivalent O(14)Li2Cr2Fe square pyramids,  an edgeedge with one O(3)LiCr2Fe trigonal pyramid,  an edgeedge with one O(13)LiCr3 trigonal pyramid, and  an edgeedge with one O(5)LiCrFe2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(3), one Cr(4), and one Cr(6) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Cr(2), one Cr(4), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(4)Li2Cr2Fe square pyramid,  a cornercorner with one O(9)Li2Cr3 square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2Cr2Fe square pyramid,  an edgeedge with one O(15)Li2Cr3 square pyramid, and edges with two equivalent O(1)Li2Cr2Fe square pyramids. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Cr(1), one Cr(5), and one Cr(6) atom to form OLi2Cr3 square pyramids that share  a cornercorner with one O(14)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid,  an edgeedge with one O(1)Li2Cr2Fe square pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid, edges with two equivalent O(15)Li2Cr3 square pyramids, and  an edgeedge with one O(5)LiCrFe2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Cr(2), one Cr(3), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(6)Li2Cr2Fe square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(8)Li2Cr2Fe square pyramid, edges with two equivalent O(4)Li2Cr2Fe square pyramids,  an edgeedge with one O(3)LiCr2Fe trigonal pyramid, and  an edgeedge with one O(13)LiCr3 trigonal pyramid. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(3), one Cr(6), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Fe(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded to one Li(2), one Cr(3), one Cr(4), and one Cr(5) atom to form OLiCr3 trigonal pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(6)Li2Cr2Fe square pyramid,  a cornercorner with one O(8)Li2Cr2Fe square pyramid,  a cornercorner with one O(15)Li2Cr3 square pyramid,  a cornercorner with one O(9)Li2Cr3 square pyramid, corners with two equivalent O(4)Li2Cr2Fe square pyramids,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid, and  an edgeedge with one O(6)Li2Cr2Fe square pyramid. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(4), one Cr(5), one Cr(6), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(4)Li2Cr2Fe square pyramid,  a cornercorner with one O(9)Li2Cr3 square pyramid,  a cornercorner with one O(5)LiCrFe2 trigonal pyramid, corners with two equivalent O(3)LiCr2Fe trigonal pyramids,  an edgeedge with one O(10)Li2Cr2Fe square pyramid,  an edgeedge with one O(15)Li2Cr3 square pyramid,  an edgeedge with one O(9)Li2Cr3 square pyramid, edges with two equivalent O(6)Li2Cr2Fe square pyramids,  an edgeedge with one O(13)LiCr3 trigonal pyramid, and  an edgeedge with one O(5)LiCrFe2 trigonal pyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(4), one Cr(1), one Cr(4), and one Cr(6) atom to form OLi2Cr3 square pyramids that share  a cornercorner with one O(1)Li2Cr2Fe square pyramid,  a cornercorner with one O(6)Li2Cr2Fe square pyramid,  a cornercorner with one O(3)LiCr2Fe trigonal pyramid,  a cornercorner with one O(13)LiCr3 trigonal pyramid, corners with two equivalent O(5)LiCrFe2 trigonal pyramids,  an edgeedge with one O(1)Li2Cr2Fe square pyramid,  an edgeedge with one O(14)Li2Cr2Fe square pyramid,  an edgeedge with one O(8)Li2Cr2Fe square pyramid, and edges with two equivalent O(9)Li2Cr3 square pyramids. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(1), one Cr(2), and one Cr(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.258
_cell_length_b   7.761
_cell_length_c   7.834
_cell_angle_alpha   95.200
_cell_angle_beta   94.616
_cell_angle_gamma   108.857
_symmetry_Int_Tables_number   1
_cell_volume   299.227
_cell_formula_units_Z   2
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  0.998  0.998  0.002  1.0
  Li  Li1  1  0.495  0.500  0.498  1.0
  Li  Li2  1  0.253  0.256  0.757  1.0
  Li  Li3  1  0.746  0.749  0.247  1.0
  Cr  Cr4  1  0.553  0.065  0.186  1.0
  Cr  Cr5  1  0.704  0.183  0.562  1.0
  Cr  Cr6  1  0.046  0.569  0.688  1.0
  Cr  Cr7  1  0.453  0.929  0.811  1.0
  Cr  Cr8  1  0.292  0.818  0.437  1.0
  Cr  Cr9  1  0.205  0.682  0.063  1.0
  Fe  Fe10  1  0.797  0.322  0.940  1.0
  Fe  Fe11  1  0.952  0.432  0.312  1.0
  O  O12  1  0.425  0.143  0.971  1.0
  O  O13  1  0.340  0.025  0.600  1.0
  O  O14  1  0.582  0.276  0.362  1.0
  O  O15  1  0.678  0.399  0.710  1.0
  O  O16  1  0.835  0.534  0.109  1.0
  O  O17  1  0.930  0.656  0.471  1.0
  O  O18  1  0.084  0.773  0.851  1.0
  O  O19  1  0.817  0.103  0.773  1.0
  O  O20  1  0.188  0.903  0.219  1.0
  O  O21  1  0.074  0.358  0.540  1.0
  O  O22  1  0.167  0.467  0.888  1.0
  O  O23  1  0.907  0.207  0.148  1.0
  O  O24  1  0.407  0.714  0.637  1.0
  O  O25  1  0.330  0.612  0.292  1.0
  O  O26  1  0.578  0.856  0.035  1.0
  O  O27  1  0.666  0.970  0.391  1.0
[/CIF]
.