Materials Data on Mg2Cu3Si by Materials Project

Abstract

Mg2Cu3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Si atoms. There are three shorter (2.84 Å) and six longer (2.92 Å) Mg–Cu bond lengths. All Mg–Si bond lengths are 2.94 Å. Cu is bonded to six equivalent Mg, four equivalent Cu, and two equivalent Si atoms to form CuMg6Cu4Si2 cuboctahedra that share corners with four equivalent SiMg6Cu6 cuboctahedra, corners with fourteen equivalent CuMg6Cu4Si2 cuboctahedra, edges with six equivalent CuMg6Cu4Si2 cuboctahedra, faces with six equivalent SiMg6Cu6 cuboctahedra, and faces with twelve equivalent CuMg6Cu4Si2 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.45 Å. Si is bonded to six equivalent Mg and six equivalent Cu atoms to form SiMg6Cu6 cuboctahedra that share corners with twelve equivalent CuMg6Cu4Si2 cuboctahedra, edges with six equivalent SiMg6Cu6 cuboctahedra, faces with two equivalent SiMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuMg6Cu4Si2 cuboctahedra.