Materials Data on Li3ScF6 by Materials Project
Li3ScF6 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.53 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent ScF6 octahedra and edges with two equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (1.98 Å) and two longer (2.24 Å) Li–F bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share edges with three equivalent LiF6 octahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Sc–F bond lengths are 2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Sc3+ atom to form a mixture of corner and edge-sharing FLi3Sc trigonal pyramids. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Sc3+ atom.