Materials Data on Hf2Cr3Si by Materials Project

Abstract

Hf2Cr3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Cr and three equivalent Si atoms. There are six shorter (2.93 Å) and three longer (2.94 Å) Hf–Cr bond lengths. All Hf–Si bond lengths are 2.93 Å. Cr is bonded to six equivalent Hf, four equivalent Cr, and two equivalent Si atoms to form CrHf6Cr4Si2 cuboctahedra that share corners with four equivalent SiHf6Cr6 cuboctahedra, corners with fourteen equivalent CrHf6Cr4Si2 cuboctahedra, edges with six equivalent CrHf6Cr4Si2 cuboctahedra, faces with six equivalent SiHf6Cr6 cuboctahedra, and faces with twelve equivalent CrHf6Cr4Si2 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.58 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.55 Å. Si is bonded to six equivalent Hf and six equivalent Cr atoms to form SiHf6Cr6 cuboctahedra that share corners with twelve equivalent CrHf6Cr4Si2 cuboctahedra, edges with six equivalent SiHf6Cr6 cuboctahedra, faces with two equivalent SiHf6Cr6 cuboctahedra, and faces with eighteen equivalent CrHf6Cr4Si2 cuboctahedra.