Materials Data on ZrTiFe4 by Materials Project

Abstract

ZrTiFe4 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 Ti, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Ti bond length is 3.00 Å. There are a spread of Zr–Fe bond distances ranging from 2.87–2.95 Å. Ti is bonded in a 12-coordinate geometry to one Zr, 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 2.73–2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 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 FeZr3Ti3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ti, and six Fe atoms to form FeZr3Ti3Fe6 cuboctahedra that share corners with eighteen FeTi6Fe6 cuboctahedra, edges with six equivalent FeZr3Ti3Fe6 cuboctahedra, and faces with eighteen FeTi6Fe6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Fe–Fe bond lengths.