Materials Data on HfTiFe4 by Materials Project

Abstract

HfTiFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ti, and twelve Fe atoms. All Hf–Hf bond lengths are 3.02 Å. The Hf–Ti bond length is 2.97 Å. There are a spread of Hf–Fe bond distances ranging from 2.85–2.91 Å. Ti is bonded in a 12-coordinate geometry to one Hf, three equivalent Ti, and twelve Fe atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Fe bond distances ranging from 2.75–2.86 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ti3Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 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 FeHf3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the third Fe site, Fe is bonded to three equivalent Hf, three equivalent Ti, and six Fe atoms to form FeHf3Ti3Fe6 cuboctahedra that share corners with eighteen FeHf6Fe6 cuboctahedra, edges with six equivalent FeHf3Ti3Fe6 cuboctahedra, and faces with eighteen FeHf6Fe6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.48 Å) Fe–Fe bond lengths.