Materials Data on ZrNbFe4 by Materials Project

Abstract

ZrNbFe4 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 Nb, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Nb bond length is 3.03 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–2.97 Å. Nb is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Zr, three equivalent Nb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr3Nb3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.50 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. In the third Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra.