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.