LiFe3O3F4 crystallizes in the trigonal R3m space group. Li(1) is bonded to one F(2) and three equivalent F(1) atoms to form LiF4 trigonal pyramids that share corners with six equivalent Fe(1)O3F2 trigonal bipyramids. Fe(1) is bonded to three equivalent O(1), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Li(1)F4 trigonal pyramids, and edges with two equivalent Fe(1)O3F2 trigonal bipyramids. O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Fe(1) atoms.
LiFe3O3F4 crystallizes in the trigonal R3m space group. Li(1) is bonded to one F(2) and three equivalent F(1) atoms to form LiF4 trigonal pyramids that share corners with six equivalent Fe(1)O3F2 trigonal bipyramids. The Li(1)-F(2) bond length is 1.85 Å. All Li(1)-F(1) bond lengths are 1.79 Å. Fe(1) is bonded to three equivalent O(1), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Li(1)F4 trigonal pyramids, and edges with two equivalent Fe(1)O3F2 trigonal bipyramids. There is one shorter (1.97 Å) and two longer (1.99 Å) Fe(1)-O(1) bond lengths. The Fe(1)-F(1) bond length is 1.86 Å. The Fe(1)-F(2) bond length is 2.14 Å. O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Fe(1) atoms.