Materials Data on Na5(ZnSn5)2 by Materials Project

Abstract

Na5(ZnSn5)2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to two equivalent Zn and six Sn atoms. There are one shorter (3.19 Å) and one longer (3.39 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.20–3.53 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to one Zn and seven Sn atoms. The Na–Zn bond length is 3.18 Å. There are a spread of Na–Sn bond distances ranging from 3.18–3.61 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to two equivalent Zn and six Sn atoms. Both Na–Zn bond lengths are 3.28 Å. There are a spread of Na–Sn bond distances ranging from 3.53–3.59 Å. Zn is bonded in a 8-coordinate geometry to four Na and four Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.76–2.95 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–3.06 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to three Na, one Zn, and three Sn atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Zn, and three Sn atoms. There are one shorter (2.95 Å) and one longer (3.13 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Zn, and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Na, one Zn, and three Sn atoms.