Materials Data on Zr3AlCo8 by Materials Project

Abstract

Zr3Co8Al 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 twelve Co atoms. There are nine shorter (2.85 Å) and three longer (2.89 Å) Zr–Co bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to twelve Co and one Al atom. There are a spread of Zr–Co bond distances ranging from 2.79–3.00 Å. The Zr–Al bond length is 2.87 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co and three equivalent Al atoms. There are a spread of Zr–Co bond distances ranging from 2.74–2.89 Å. All Zr–Al bond lengths are 2.93 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Zr, six Co, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing CoZr4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.46 Å. Both Co–Al bond lengths are 2.85 Å. In the second Co site, Co is bonded to five Zr, six Co, and one Al atom to form a mixture of edge, face, and corner-sharing CoZr5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.46 Å. The Co–Al bond length is 2.79 Å. In the third Co site, Co is bonded to three equivalent Zr, six Co, and three equivalent Al atoms to form CoZr3Al3Co6 cuboctahedra that share corners with eighteen CoZr4Al2Co6 cuboctahedra, edges with six equivalent CoZr3Al3Co6 cuboctahedra, and faces with eighteen CoZr4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.84 Å. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with eighteen CoZr3Al3Co6 cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with eighteen CoZr4Al2Co6 cuboctahedra. Al is bonded in a 7-coordinate geometry to four Zr and twelve Co atoms.