Materials Data on Zn22Ni3 by Materials Project

Abstract

Ni3Zn22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to eleven Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.50–2.64 Å. In the second Ni site, Ni is bonded in a cuboctahedral geometry to twelve Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.53–2.63 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ni and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.72 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.76 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Ni and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.88 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Ni and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–3.00 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Ni and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.76 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to one Ni and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.97 Å. In the eighth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ni and five Zn atoms.