Materials Data on Nb10(SnGe)3 by Materials Project

Abstract

Nb10(SnGe)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Sn and two equivalent Ge atoms. There are a spread of Nb–Sn bond distances ranging from 2.78–3.05 Å. Both Nb–Ge bond lengths are 2.75 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Sn and three Ge atoms. There are one shorter (2.89 Å) and two longer (3.07 Å) Nb–Sn bond lengths. There are one shorter (2.72 Å) and two longer (2.76 Å) Nb–Ge bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two Sn and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Nb–Sn bond lengths. There are two shorter (2.79 Å) and two longer (3.04 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to three Sn and three Ge atoms. There are one shorter (2.87 Å) and two longer (3.05 Å) Nb–Sn bond lengths. There are one shorter (2.71 Å) and two longer (2.77 Å) Nb–Ge bond lengths. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Ge atom. There are one shorter (2.61 Å) and one longer (2.63 Å) Nb–Nb bond lengths. All Nb–Sn bond lengths are 2.87 Å. The Nb–Ge bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms.