Materials Data on Zr2SiMo3 by Materials Project

Abstract

Zr2Mo3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are six shorter (3.11 Å) and three longer (3.13 Å) Zr–Mo bond lengths. All Zr–Si bond lengths are 3.10 Å. Mo is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Si atoms to form MoZr6Si2Mo4 cuboctahedra that share corners with four equivalent SiZr6Mo6 cuboctahedra, corners with fourteen equivalent MoZr6Si2Mo4 cuboctahedra, edges with six equivalent MoZr6Si2Mo4 cuboctahedra, faces with six equivalent SiZr6Mo6 cuboctahedra, and faces with twelve equivalent MoZr6Si2Mo4 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.69 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.68 Å. Si is bonded to six equivalent Zr and six equivalent Mo atoms to form SiZr6Mo6 cuboctahedra that share corners with twelve equivalent MoZr6Si2Mo4 cuboctahedra, edges with six equivalent SiZr6Mo6 cuboctahedra, faces with two equivalent SiZr6Mo6 cuboctahedra, and faces with eighteen equivalent MoZr6Si2Mo4 cuboctahedra.