LiFe2(SO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom.
LiFe2(SO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Li(1)-O(1) bond lengths are 2.32 Å. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Fe(1)-O(1) bond lengths are 2.10 Å. All Fe(1)-O(2) bond lengths are 2.02 Å. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. Both S(1)-O(1) bond lengths are 1.50 Å. Both S(1)-O(2) bond lengths are 1.47 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom.