Materials Data on Zr3MnCo8 by Materials Project

Abstract

Zr3MnCo8 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 Co atoms. All Zr–Zr bond lengths are 3.05 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.85 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Mn, and twelve Co atoms. The Zr–Mn bond length is 2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.70–3.10 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mn and twelve Co atoms. All Zr–Mn bond lengths are 2.83 Å. There are a spread of Zr–Co bond distances ranging from 2.68–2.86 Å. Mn is bonded in a 9-coordinate geometry to four Zr and twelve Co atoms. There are a spread of Mn–Co bond distances ranging from 2.52–2.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Zr, two equivalent Mn, and six Co atoms to form a mixture of edge, corner, and face-sharing CoZr4Mn2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.43 Å. In the second Co site, Co is bonded to five Zr, one Mn, and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr5MnCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.43 Å. In the third Co site, Co is bonded to three equivalent Zr, three equivalent Mn, and six Co atoms to form CoZr3Mn3Co6 cuboctahedra that share corners with eighteen CoZr4Mn2Co6 cuboctahedra, edges with six equivalent CoZr3Mn3Co6 cuboctahedra, and faces with eighteen CoZr4Mn2Co6 cuboctahedra. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with eighteen CoZr4Mn2Co6 cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with eighteen CoZr4Mn2Co6 cuboctahedra.