Materials Data on LiYF4 by Materials Project

Abstract

LiYF4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are six shorter (2.30 Å) and two longer (2.31 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Y3+ atoms.