LiFeOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Fe(2)O2F4 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Li(1)OF3 tetrahedra and edges with three equivalent Fe(1)O4F2 octahedra. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.
LiFeOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-F(2) bond length is 1.93 Å. Both Li(1)-F(1) bond lengths are 1.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Fe(2)O2F4 octahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Fe(1)-O(1) bond lengths. Both Fe(1)-F(2) bond lengths are 2.12 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Li(1)OF3 tetrahedra and edges with three equivalent Fe(1)O4F2 octahedra. Both Fe(2)-O(1) bond lengths are 2.01 Å. Both Fe(2)-F(1) bond lengths are 1.97 Å. Both Fe(2)-F(2) bond lengths are 2.04 Å. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.