Materials Data on ZrFeGe2 by Materials Project

Abstract

ZrFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.74–3.00 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.75–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.42–2.54 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.48–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Fe, and one Ge atom. The Ge–Ge bond length is 2.50 Å.