LiFeOF is alpha Po-derived structured and crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with six equivalent Fe(1)O4F2 octahedra, edges with four equivalent Fe(1)O4F2 octahedra, and edges with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. O(1) is bonded to two equivalent Li(1) and four equivalent Fe(1) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. F(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form FLi4Fe2 octahedra that share corners with six equivalent F(1)Li4Fe2 octahedra, edges with four equivalent F(1)Li4Fe2 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
LiFeOF is alpha Po-derived structured and crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There is one shorter (2.23 Å) and one longer (2.29 Å) Li(1)-O(1) bond length. All Li(1)-F(1) bond lengths are 2.12 Å. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with six equivalent Fe(1)O4F2 octahedra, edges with four equivalent Fe(1)O4F2 octahedra, and edges with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. All Fe(1)-O(1) bond lengths are 2.12 Å. There is one shorter (2.25 Å) and one longer (2.26 Å) Fe(1)-F(1) bond length. O(1) is bonded to two equivalent Li(1) and four equivalent Fe(1) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. F(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form FLi4Fe2 octahedra that share corners with six equivalent F(1)Li4Fe2 octahedra, edges with four equivalent F(1)Li4Fe2 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.