Materials Data on Zr3SiMo8 by Materials Project

Abstract

Zr3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 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 and three equivalent Si atoms. There are a spread of Zr–Mo bond distances ranging from 3.00–3.14 Å. All Zr–Si bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.11 Å) and nine longer (3.15 Å) Zr–Mo bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Zr–Mo bond distances ranging from 3.12–3.15 Å. The Zr–Si bond length is 3.20 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Si atoms to form MoZr3Si3Mo6 cuboctahedra that share corners with twelve MoZr4Si2Mo6 cuboctahedra, edges with six equivalent MoZr3Si3Mo6 cuboctahedra, and faces with twenty MoZr6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve MoZr5SiMo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with twenty MoZr3Si3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.72 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Si atoms to form MoZr4Si2Mo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr5SiMo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Zr, six Mo, and one Si atom to form MoZr5SiMo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr4Si2Mo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.07 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mo atoms.