Materials Data on HfCrGe2 by Materials Project

Abstract

HfCrGe2 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 2.75–3.00 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 2.77–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.45–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted edge-sharing CrGe6 cuboctahedra. There are a spread of Cr–Ge bond distances ranging from 2.51–2.59 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 Cr, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Hf, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Cr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.