Materials Data on YMg by Materials Project

Abstract

MgY is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.49 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.62 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg and seven Y atoms. There are a spread of Mg–Y bond distances ranging from 3.27–3.43 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Y atoms. There are a spread of Mg–Y bond distances ranging from 3.33–3.50 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six Mg and six Y atoms. There are two shorter (3.49 Å) and two longer (3.51 Å) Y–Y bond lengths. In the third Y site, Y is bonded to seven Mg and five Y atoms to form a mixture of distorted corner and face-sharing YY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.49 Å.