Materials Data on HfFeGe2 by Materials Project

Abstract

HfFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.70–2.96 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–2.92 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 2.39–2.55 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 2.46–2.52 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Hf, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Fe, and one Ge atom. The Ge–Ge bond length is 2.48 Å.