Materials Data on LiVF6 by Materials Project
LiVF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiVF6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.33 Å. V5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.75–1.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.