Materials Data on Ho8Mg12Zn61 by Materials Project

Abstract

Mg12Ho8Zn61 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to one Mg, two equivalent Ho, and twelve Zn atoms. The Mg–Mg bond length is 3.29 Å. Both Mg–Ho bond lengths are 3.37 Å. There are a spread of Mg–Zn bond distances ranging from 2.92–3.29 Å. Ho is bonded in a 12-coordinate geometry to three equivalent Mg, one Ho, and twelve Zn atoms. The Ho–Ho bond length is 3.09 Å. There are a spread of Ho–Zn bond distances ranging from 2.94–3.19 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.80 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.02 Å. In the third Zn site, Zn is bonded to two equivalent Mg, two equivalent Ho, and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnHo2Mg2Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–3.01 Å. In the fourth Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. In the fifth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnMg4Zn8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms.