DOE OSTI2020
Fe4Zn9 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. There are a spread of Fe–Zn bond distances ranging from 2.59–2.91 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to two Fe and eleven Zn atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.64–2.96 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.56 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.88 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. There are one shorter (2.65 Å) and two longer (2.68 Å) Fe–Fe bond lengths. There are five shorter (2.62 Å) and one longer (2.67 Å) Fe–Zn bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. There are one shorter (2.60 Å) and one longer (2.64 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.57–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. There are a spread of Fe–Zn bond distances ranging from 2.54–2.85 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.69 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Fe and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.65 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.88 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.98 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.88 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.87 Å. In the seventh Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.76 Å. In the tenth Zn site, Zn is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. In the eleventh Zn site, Zn is bonded in a 5-coordinate geometry to three Fe and ten Zn atoms.