Materials Data on Nb6Sn5 by Materials Project

Abstract

Nb6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to four equivalent Nb and seven Sn atoms. All Nb–Nb bond lengths are 3.18 Å. There are a spread of Nb–Sn bond distances ranging from 2.96–3.02 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Sn atoms. There are a spread of Nb–Nb bond distances ranging from 2.74–3.20 Å. There are four shorter (2.92 Å) and two longer (3.17 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Sn atoms. There are two shorter (2.85 Å) and two longer (3.17 Å) Nb–Nb bond lengths. There are a spread of Nb–Sn bond distances ranging from 2.83–3.06 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and six Sn atoms. There are a spread of Nb–Sn bond distances ranging from 2.90–2.97 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Nb atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to six Nb and two equivalent Sn atoms. There are one shorter (2.78 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Nb atoms.