Materials Data on TaFe4Si by Materials Project

Abstract

TaFe4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Ta–Fe bond distances ranging from 2.74–2.86 Å. The Ta–Si bond length is 2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Si atoms to form FeFe6Si6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6Si3 cuboctahedra, edges with six equivalent FeFe6Si6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.32 Å. All Fe–Si bond lengths are 2.80 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6Si3 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeFe6Si6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Si atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with eighteen FeFe6Si6 cuboctahedra, edges with six equivalent FeTa3Fe6Si3 cuboctahedra, and faces with eighteen FeFe6Si6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.45 Å) Fe–Fe bond lengths. There are one shorter (2.64 Å) and two longer (2.77 Å) Fe–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Ta and twelve Fe atoms.