Materials Data on Ni3Sn4 by Materials Project

Abstract

Ni3Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni and six Sn atoms. Both Ni–Ni bond lengths are 2.78 Å. There are two shorter (2.55 Å) and four longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven Sn atoms. Both Ni–Ni bond lengths are 2.67 Å. There are a spread of Ni–Sn bond distances ranging from 2.67–2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to five Ni and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ni atoms.