LiFe5O8 is Spinel-like structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent O(2) atoms to form LiO4 tetrahedra that share corners with twelve equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) 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 Fe(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1) and three equivalent Fe(2) atoms to form distorted OFe4 trigonal pyramids that share corners with three equivalent O(1)Fe4 trigonal pyramids, corners with nine equivalent O(2)LiFe3 trigonal pyramids, and edges with three equivalent O(1)Fe4 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Fe(2) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(2)LiFe3 trigonal pyramids, corners with nine equivalent O(1)Fe4 trigonal pyramids, and edges with three equivalent O(2)LiFe3 trigonal pyramids.
LiFe5O8 is Spinel-like structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent O(2) atoms to form LiO4 tetrahedra that share corners with twelve equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li(1)-O(2) bond lengths are 1.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Fe(1)-O(1) bond lengths are 1.93 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) 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 Fe(2)O6 octahedra. All Fe(2)-O(1) bond lengths are 2.00 Å. All Fe(2)-O(2) bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1) and three equivalent Fe(2) atoms to form distorted OFe4 trigonal pyramids that share corners with three equivalent O(1)Fe4 trigonal pyramids, corners with nine equivalent O(2)LiFe3 trigonal pyramids, and edges with three equivalent O(1)Fe4 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Fe(2) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(2)LiFe3 trigonal pyramids, corners with nine equivalent O(1)Fe4 trigonal pyramids, and edges with three equivalent O(2)LiFe3 trigonal pyramids.