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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2TbF6 by Materials Project

Li2TbF6 crystallizes in the monoclinic P2_1/c 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 1.99–2.46 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.92 Å. Tb4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Tb4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Tb4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Tb4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Tb4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Tb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TbF8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTbF2 by Materials Project

LiTbF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.50 Å. Tb is bonded to six equivalent F atoms to form distorted edge-sharing TbF6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) Tb–F bond lengths. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Tb atoms.

36 MATERIALS SCIENCE↗