Materials Data on LaMg6Zn by Materials Project

Abstract

Mg6LaZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg, two equivalent La, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.35 Å. There are one shorter (3.42 Å) and one longer (3.50 Å) Mg–La bond lengths. The Mg–Zn bond length is 2.94 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.26 Å. Both Mg–La bond lengths are 3.31 Å. Both Mg–Zn bond lengths are 3.06 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zn atoms. Both Mg–Mg bond lengths are 3.16 Å. Both Mg–Zn bond lengths are 3.36 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.26 Å. La is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted corner and face-sharing LaMg10Zn2 cuboctahedra. Both La–Zn bond lengths are 3.19 Å. Zn is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.