Materials Data on ZrCrGe2 by Materials Project

Abstract

ZrCrGe2 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 2.79–3.01 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with two equivalent CrGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent ZrGe7 pentagonal bipyramids, and faces with two equivalent CrGe6 cuboctahedra. There are a spread of Zr–Ge bond distances ranging from 2.79–2.91 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 2.47–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 cuboctahedra that share corners with two equivalent ZrGe7 pentagonal bipyramids, edges with two equivalent CrGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are two shorter (2.55 Å) and four longer (2.58 Å) Cr–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å.