Materials Data on Li4TbF8 by Materials Project

Abstract

Li4TbF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Li–F bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.38 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and one Tb4+ atom to form distorted FLi4Tb square pyramids that share a cornercorner with one FLi4Tb square pyramid, corners with eight FLi3Tb trigonal pyramids, edges with two equivalent FLi4Tb square pyramids, and edges with four FLi3Tb trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Tb4+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Tb4+ atom to form distorted FLi3Tb trigonal pyramids that share corners with four equivalent FLi4Tb square pyramids, corners with three FLi3Tb trigonal pyramids, edges with two equivalent FLi4Tb square pyramids, and edges with three FLi3Tb trigonal pyramids. In the fifth F1- site, F1- is bonded to three Li1+ and one Tb4+ atom to form distorted FLi3Tb trigonal pyramids that share corners with four equivalent FLi4Tb square pyramids, corners with three FLi3Tb trigonal pyramids, edges with two equivalent FLi4Tb square pyramids, and edges with three FLi3Tb trigonal pyramids.