Materials Data on BaNiSn3 by Materials Project

Abstract

BaNiSn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to five equivalent Ni and twelve Sn atoms. There are one shorter (3.77 Å) and four longer (3.87 Å) Ba–Ni bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.54–3.70 Å. Ni is bonded in a 5-coordinate geometry to five equivalent Ba and five Sn atoms. There are one shorter (2.57 Å) and four longer (2.63 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ba, two equivalent Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, one Ni, and four equivalent Sn atoms.