LiCr3(FeO4)2 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. Cr(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and three equivalent O(4) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Cr(1), and one Fe(2) atom to form distorted OLiCr2Fe trigonal pyramids that share  a cornercorner with one O(2)LiCr3 trigonal pyramid, corners with two equivalent O(3)Cr3Fe trigonal pyramids, corners with two equivalent O(1)LiCr2Fe trigonal pyramids, corners with seven equivalent O(4)Cr2Fe2 trigonal pyramids,  an edgeedge with one O(2)LiCr3 trigonal pyramid, and edges with two equivalent O(1)LiCr2Fe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(3)Cr3Fe trigonal pyramids, corners with three equivalent O(1)LiCr2Fe trigonal pyramids, corners with six equivalent O(4)Cr2Fe2 trigonal pyramids, and edges with three equivalent O(1)LiCr2Fe trigonal pyramids. In the third O site, O(3) is bonded to three equivalent Cr(1) and one Fe(1) atom to form distorted OCr3Fe trigonal pyramids that share corners with three equivalent O(4)Cr2Fe2 trigonal pyramids, corners with three equivalent O(2)LiCr3 trigonal pyramids, corners with six equivalent O(1)LiCr2Fe trigonal pyramids, and edges with three equivalent O(4)Cr2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Cr(1), one Fe(1), and one Fe(2) atom to form distorted OCr2Fe2 trigonal pyramids that share  a cornercorner with one O(3)Cr3Fe trigonal pyramid, corners with two equivalent O(4)Cr2Fe2 trigonal pyramids, corners with two equivalent O(2)LiCr3 trigonal pyramids, corners with seven equivalent O(1)LiCr2Fe trigonal pyramids,  an edgeedge with one O(3)Cr3Fe trigonal pyramid, and edges with two equivalent O(4)Cr2Fe2 trigonal pyramids.
LiCr3(FeO4)2 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. The Li(1)-O(2) bond length is 2.03 Å. All Li(1)-O(1) bond lengths are 2.01 Å. Cr(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The Cr(1)-O(2) bond length is 1.99 Å. The Cr(1)-O(3) bond length is 2.08 Å. Both Cr(1)-O(1) bond lengths are 2.00 Å. Both Cr(1)-O(4) bond lengths are 2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and three equivalent O(4) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. The Fe(1)-O(3) bond length is 1.96 Å. All Fe(1)-O(4) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. All Fe(2)-O(1) bond lengths are 1.99 Å. All Fe(2)-O(4) bond lengths are 2.12 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Cr(1), and one Fe(2) atom to form distorted OLiCr2Fe trigonal pyramids that share  a cornercorner with one O(2)LiCr3 trigonal pyramid, corners with two equivalent O(3)Cr3Fe trigonal pyramids, corners with two equivalent O(1)LiCr2Fe trigonal pyramids, corners with seven equivalent O(4)Cr2Fe2 trigonal pyramids,  an edgeedge with one O(2)LiCr3 trigonal pyramid, and edges with two equivalent O(1)LiCr2Fe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(3)Cr3Fe trigonal pyramids, corners with three equivalent O(1)LiCr2Fe trigonal pyramids, corners with six equivalent O(4)Cr2Fe2 trigonal pyramids, and edges with three equivalent O(1)LiCr2Fe trigonal pyramids. In the third O site, O(3) is bonded to three equivalent Cr(1) and one Fe(1) atom to form distorted OCr3Fe trigonal pyramids that share corners with three equivalent O(4)Cr2Fe2 trigonal pyramids, corners with three equivalent O(2)LiCr3 trigonal pyramids, corners with six equivalent O(1)LiCr2Fe trigonal pyramids, and edges with three equivalent O(4)Cr2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Cr(1), one Fe(1), and one Fe(2) atom to form distorted OCr2Fe2 trigonal pyramids that share  a cornercorner with one O(3)Cr3Fe trigonal pyramid, corners with two equivalent O(4)Cr2Fe2 trigonal pyramids, corners with two equivalent O(2)LiCr3 trigonal pyramids, corners with seven equivalent O(1)LiCr2Fe trigonal pyramids,  an edgeedge with one O(3)Cr3Fe trigonal pyramid, and edges with two equivalent O(4)Cr2Fe2 trigonal pyramids.