Materials Data on Zn10Fe3 by Materials Project

Abstract

Fe3Zn10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and eleven Zn atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Zn bond distances ranging from 2.55–2.79 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. The Fe–Fe bond length is 2.58 Å. There are a spread of Fe–Zn bond distances ranging from 2.60–2.62 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.09 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Fe and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.01 Å. In the fourth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and six Zn atoms. Both Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and seven Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and nine Zn atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Fe and nine Zn atoms. The Zn–Zn bond length is 2.61 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.61 Å.