Materials Data on Zr3Fe8Mo by Materials Project
Zr3MoFe8 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 3.04 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to three equivalent Zr, one Mo, and twelve Fe atoms. The Zr–Mo bond length is 2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.87–2.98 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mo and twelve Fe atoms. All Zr–Mo bond lengths are 2.99 Å. There are a spread of Zr–Fe bond distances ranging from 2.80–2.90 Å. Mo is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.86–2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Mo, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr4Fe6Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Mo, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr5Fe6Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Mo, and six Fe atoms to form FeZr3Fe6Mo3 cuboctahedra that share corners with eighteen FeZr4Fe6Mo2 cuboctahedra, edges with six equivalent FeZr3Fe6Mo3 cuboctahedra, and faces with eighteen FeZr4Fe6Mo2 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 FeZr4Fe6Mo2 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Fe6Mo2 cuboctahedra.