Materials Data on Zr3TiFe8 by Materials Project
Fe8TiZr3 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 (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.90–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Fe atoms. The Zr–Ti bond length is 3.00 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Fe atoms. All Zr–Ti bond lengths are 3.02 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.91 Å. Ti is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.88–2.90 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Ti, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr4Ti2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Ti, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr5TiFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.48 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 FeZr4Ti2Fe6 cuboctahedra, edges with six equivalent FeZr3Ti3Fe6 cuboctahedra, and faces with eighteen FeZr4Ti2Fe6 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 FeZr4Ti2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Ti2Fe6 cuboctahedra.