Materials Data on ZrTaFe4 by Materials Project

ZrTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ta, and twelve Fe atoms. All Zr–Zr bond lengths are 3.03 Å. The Zr–Ta bond length is 3.01 Å. There are nine shorter (2.89 Å) and three longer (2.94 Å) Zr–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to one Zr, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.98 Å. There are three shorter (2.78 Å) and nine longer (2.87 Å) Ta–Fe bond lengths. 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 FeZr3Ta3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ta3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.50 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 FeTa6Fe6 cuboctahedra, edges with six equivalent FeZr3Ta3Fe6 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe–Fe bond lengths.