LiCaFeF6 is Rutile-derived structured and crystallizes in the trigonal P-31c space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one Fe(1) atom.
LiCaFeF6 is Rutile-derived structured and crystallizes in the trigonal P-31c space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li(1)-F(1) bond lengths are 2.07 Å. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. All Ca(1)-F(1) bond lengths are 2.31 Å. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe(1)-F(1) bond lengths are 1.96 Å. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one Fe(1) atom.