LiFeOF2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)O3F2 trigonal bipyramids and edges with six equivalent Li(1)F6 octahedra. Fe(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form FeO3F2 trigonal bipyramids that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Fe(1)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 62-63°. O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of corner and edge-sharing FLi3Fe tetrahedra.
LiFeOF2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)O3F2 trigonal bipyramids and edges with six equivalent Li(1)F6 octahedra. There are two shorter (2.16 Å) and four longer (2.17 Å) Li(1)-F(1) bond lengths. Fe(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form FeO3F2 trigonal bipyramids that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Fe(1)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 62-63°. There is one shorter (1.89 Å) and two longer (1.93 Å) Fe(1)-O(1) bond lengths. Both Fe(1)-F(1) bond lengths are 1.98 Å. O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of corner and edge-sharing FLi3Fe tetrahedra.