Materials Data on TaCr4Si by Materials Project

Abstract

TaCr4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Cr, and one Si atom. All Ta–Ta bond lengths are 2.99 Å. There are three shorter (2.85 Å) and nine longer (2.86 Å) Ta–Cr bond lengths. The Ta–Si bond length is 2.79 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Si atoms to form CrCr6Si6 cuboctahedra that share corners with twelve equivalent CrTa3Cr6Si3 cuboctahedra, edges with six equivalent CrCr6Si6 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.86 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve equivalent CrTa3Cr6Si3 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrCr6Si6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Si atoms to form CrTa3Cr6Si3 cuboctahedra that share corners with eighteen CrCr6Si6 cuboctahedra, edges with six equivalent CrTa3Cr6Si3 cuboctahedra, and faces with eighteen CrCr6Si6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.71 Å) and two longer (2.76 Å) Cr–Si bond lengths. Si is bonded in a 10-coordinate geometry to one Ta and twelve Cr atoms.