Materials Data on Sn2Mo by Materials Project

Abstract

MoSn2 is Khatyrkite-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Sn atoms. Both Mo–Mo bond lengths are 2.77 Å. There are four shorter (2.88 Å) and four longer (2.92 Å) Mo–Sn bond lengths. In the second Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Sn atoms. There are four shorter (2.87 Å) and four longer (2.92 Å) Mo–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four Mo and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Mo atoms.