Materials Data on Ti2Cr3Si by Materials Project

Abstract

Ti2Cr3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to four equivalent Ti, nine equivalent Cr, and three equivalent Si atoms. There are three shorter (2.95 Å) and one longer (3.02 Å) Ti–Ti bond lengths. There are six shorter (2.84 Å) and three longer (2.85 Å) Ti–Cr bond lengths. All Ti–Si bond lengths are 2.82 Å. Cr is bonded to six equivalent Ti, four equivalent Cr, and two equivalent Si atoms to form distorted CrTi6Cr4Si2 cuboctahedra that share corners with four equivalent SiTi6Cr6 cuboctahedra, corners with fourteen equivalent CrTi6Cr4Si2 cuboctahedra, edges with six equivalent CrTi6Cr4Si2 cuboctahedra, faces with six equivalent SiTi6Cr6 cuboctahedra, and faces with twelve equivalent CrTi6Cr4Si2 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.49 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.47 Å. Si is bonded to six equivalent Ti and six equivalent Cr atoms to form SiTi6Cr6 cuboctahedra that share corners with twelve equivalent CrTi6Cr4Si2 cuboctahedra, edges with six equivalent SiTi6Cr6 cuboctahedra, faces with two equivalent SiTi6Cr6 cuboctahedra, and faces with eighteen equivalent CrTi6Cr4Si2 cuboctahedra.