Materials Data on La3Sn5 by Materials Project

Abstract

La3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.67 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.36–3.60 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five La and four Sn atoms. There are two shorter (3.08 Å) and two longer (3.28 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six La and four Sn atoms. There are two shorter (3.09 Å) and one longer (3.21 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms.