Materials Data on Hf3TaFe8 by Materials Project

Abstract

Hf3TaFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Fe atoms. The Hf–Hf bond length is 3.02 Å. All Hf–Ta bond lengths are 3.01 Å. There are a spread of Hf–Fe bond distances ranging from 2.84–2.89 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Fe atoms. All Hf–Hf bond lengths are 3.02 Å. All Hf–Fe bond lengths are 2.89 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Fe atoms. The Hf–Ta bond length is 2.98 Å. There are a spread of Hf–Fe bond distances ranging from 2.88–2.90 Å. Ta is bonded in a 12-coordinate geometry to four Hf and twelve Fe atoms. There are a spread of Ta–Fe bond distances ranging from 2.85–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Hf, three equivalent Ta, and six Fe atoms to form FeHf3Ta3Fe6 cuboctahedra that share corners with twelve FeHf4Ta2Fe6 cuboctahedra, edges with six equivalent FeHf3Ta3Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve FeHf4Ta2Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeHf3Ta3Fe6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Hf, two equivalent Ta, and six Fe atoms to form FeHf4Ta2Fe6 cuboctahedra that share corners with eighteen FeHf3Ta3Fe6 cuboctahedra, edges with six FeHf5TaFe6 cuboctahedra, and faces with eighteen FeHf3Ta3Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to five Hf, one Ta, and six Fe atoms to form FeHf5TaFe6 cuboctahedra that share corners with eighteen FeHf3Ta3Fe6 cuboctahedra, edges with six FeHf5TaFe6 cuboctahedra, and faces with eighteen FeHf3Ta3Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.