Materials Data on Ta2Cr3Si by Materials Project

Abstract

Ta2Cr3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Cr, and three equivalent Si atoms. All Ta–Ta bond lengths are 3.00 Å. There are six shorter (2.86 Å) and three longer (2.89 Å) Ta–Cr bond lengths. All Ta–Si bond lengths are 2.86 Å. Cr is bonded to six equivalent Ta, four equivalent Cr, and two equivalent Si atoms to form distorted CrTa6Cr4Si2 cuboctahedra that share corners with four equivalent SiTa6Cr6 cuboctahedra, corners with fourteen equivalent CrTa6Cr4Si2 cuboctahedra, edges with six equivalent CrTa6Cr4Si2 cuboctahedra, faces with six equivalent SiTa6Cr6 cuboctahedra, and faces with twelve equivalent CrTa6Cr4Si2 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.51 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.49 Å. Si is bonded to six equivalent Ta and six equivalent Cr atoms to form SiTa6Cr6 cuboctahedra that share corners with twelve equivalent CrTa6Cr4Si2 cuboctahedra, edges with six equivalent SiTa6Cr6 cuboctahedra, faces with two equivalent SiTa6Cr6 cuboctahedra, and faces with eighteen equivalent CrTa6Cr4Si2 cuboctahedra.