Materials Data on Zr3Fe8Si by Materials Project

Abstract

Zr3Fe8Si 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 three equivalent Zr and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. There are nine shorter (2.89 Å) and three longer (2.90 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr, twelve Fe, and one Si atom. There are a spread of Zr–Fe bond distances ranging from 2.84–2.99 Å. The Zr–Si bond length is 2.94 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to twelve Fe and three equivalent Si atoms. There are a spread of Zr–Fe bond distances ranging from 2.79–2.90 Å. All Zr–Si bond lengths are 2.98 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, six Fe, and two equivalent Si atoms to form a mixture of edge, face, and corner-sharing FeZr4Fe6Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.48 Å. Both Fe–Si bond lengths are 2.89 Å. In the second Fe site, Fe is bonded to five Zr, six Fe, and one Si atom to form a mixture of edge, face, and corner-sharing FeZr5Fe6Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. The Fe–Si bond length is 2.81 Å. In the third Fe site, Fe is bonded to three equivalent Zr, six Fe, and three equivalent Si atoms to form FeZr3Fe6Si3 cuboctahedra that share corners with eighteen FeZr4Fe6Si2 cuboctahedra, edges with six equivalent FeZr3Fe6Si3 cuboctahedra, and faces with eighteen FeZr4Fe6Si2 cuboctahedra. All Fe–Si bond lengths are 2.88 Å. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Fe6Si2 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Fe6Si2 cuboctahedra. Si is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms.