Materials Data on Zn17Co3 by Materials Project

Abstract

Co3Zn17 is beta Plutonium-derived structured and crystallizes in the hexagonal P6_2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two equivalent ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.74 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Co and eight Zn atoms. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Zn bond distances ranging from 2.50–2.63 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.85 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Co and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–3.07 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.86 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.84 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.71 Å. In the sixth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four equivalent CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to three Co and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.04 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. The Zn–Zn bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Co and seven Zn atoms.