Materials Data on Ba3(LiSn2)4 by Materials Project

Abstract

Ba3Li4Sn8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to two equivalent Ba and five Sn atoms. Both Li–Ba bond lengths are 3.71 Å. There are a spread of Li–Sn bond distances ranging from 2.91–2.99 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (2.80 Å) and two longer (2.88 Å) Li–Sn bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to two equivalent Li and ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.58–3.88 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.63–3.77 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Li and four Ba atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Li and four Ba atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Li and three Ba atoms.