Materials Data on Zr3GeMo8 by Materials Project

Abstract

Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Zr–Mo bond distances ranging from 3.14–3.16 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to twelve Mo and one Ge atom. There are a spread of Zr–Mo bond distances ranging from 3.13–3.20 Å. The Zr–Ge bond length is 3.22 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Ge atoms. There are a spread of Zr–Mo bond distances ranging from 3.07–3.14 Å. All Zr–Ge bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Ge atoms to form a mixture of corner, edge, and face-sharing MoZr4Ge2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.70 Å. Both Mo–Ge bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Zr, six Mo, and one Ge atom to form a mixture of corner, edge, and face-sharing MoZr5GeMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.69 Å. The Mo–Ge bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Ge atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with eighteen MoZr4Ge2Mo6 cuboctahedra, edges with six equivalent MoZr3Ge3Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. All Mo–Ge bond lengths are 3.14 Å. In the fourth Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with eighteen MoZr3Ge3Mo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. Ge is bonded in a 4-coordinate geometry to four Zr and twelve Mo atoms.