Materials Data on Zr2Cr3Si by Materials Project

Abstract

Zr2Cr3Si 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 four equivalent Zr, nine equivalent Cr, and three equivalent Si atoms. There are three shorter (3.08 Å) and one longer (3.13 Å) Zr–Zr bond lengths. There are six shorter (2.95 Å) and three longer (2.99 Å) Zr–Cr bond lengths. All Zr–Si bond lengths are 2.93 Å. Cr is bonded to six equivalent Zr, four equivalent Cr, and two equivalent Si atoms to form CrZr6Cr4Si2 cuboctahedra that share corners with four equivalent SiZr6Cr6 cuboctahedra, corners with fourteen equivalent CrZr6Cr4Si2 cuboctahedra, edges with six equivalent CrZr6Cr4Si2 cuboctahedra, faces with six equivalent SiZr6Cr6 cuboctahedra, and faces with twelve equivalent CrZr6Cr4Si2 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.57 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.57 Å. Si is bonded to six equivalent Zr and six equivalent Cr atoms to form SiZr6Cr6 cuboctahedra that share corners with twelve equivalent CrZr6Cr4Si2 cuboctahedra, edges with six equivalent SiZr6Cr6 cuboctahedra, faces with two equivalent SiZr6Cr6 cuboctahedra, and faces with eighteen equivalent CrZr6Cr4Si2 cuboctahedra.