Materials Data on TaTiFe4 by Materials Project

Abstract

TiTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti, one Ta, and twelve Fe atoms. All Ti–Ti bond lengths are 2.89 Å. The Ti–Ta bond length is 2.87 Å. All Ti–Fe bond lengths are 2.77 Å. Ta is bonded in a 12-coordinate geometry to one Ti, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.94 Å. There are a spread of Ta–Fe bond distances ranging from 2.75–2.85 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Ti3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ti, three equivalent Ta, and six Fe atoms to form FeTa3Ti3Fe6 cuboctahedra that share corners with eighteen FeTa6Fe6 cuboctahedra, edges with six equivalent FeTa3Ti3Fe6 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.41 Å) Fe–Fe bond lengths.