Materials Data on Zr3TaFe8 by Materials Project

Abstract

Zr3TaFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are three shorter (3.03 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ta, and twelve Fe atoms. The Zr–Ta bond length is 3.00 Å. There are nine shorter (2.90 Å) and three longer (2.94 Å) Zr–Fe bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ta, and twelve Fe atoms. All Zr–Ta bond lengths are 3.01 Å. There are three shorter (2.85 Å) and nine longer (2.89 Å) Zr–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Ta–Fe bond distances ranging from 2.87–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Ta, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr4Ta2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Ta, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr5TaFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ta, and six Fe atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with eighteen FeZr4Ta2Fe6 cuboctahedra, edges with six equivalent FeZr3Ta3Fe6 cuboctahedra, and faces with eighteen FeZr4Ta2Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Ta2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Ta2Fe6 cuboctahedra.