Materials Data on Nb3SnH by Materials Project

Abstract

Nb3SnH crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a single-bond geometry to four equivalent Sn and one H atom. There are a spread of Nb–Sn bond distances ranging from 2.98–3.04 Å. The Nb–H bond length is 1.94 Å. In the second Nb site, Nb is bonded in a bent 120 degrees geometry to four equivalent Sn and two equivalent H atoms. There are two shorter (2.98 Å) and two longer (3.06 Å) Nb–Sn bond lengths. Both Nb–H bond lengths are 1.94 Å. In the third Nb site, Nb is bonded in a single-bond geometry to four equivalent Sn and one H atom. There are a spread of Nb–Sn bond distances ranging from 2.97–3.05 Å. The Nb–H bond length is 1.96 Å. Sn is bonded to twelve Nb atoms to form a mixture of edge and face-sharing SnNb12 cuboctahedra. H is bonded in a 4-coordinate geometry to four Nb atoms.