Materials Data on La6Mg23P by Materials Project

Abstract

Mg23La6P crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent La atoms. There are one shorter (3.06 Å) and six longer (3.20 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.59 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with four equivalent MgLa4Mg8 cuboctahedra, edges with two equivalent PLa6 octahedra, and faces with eight equivalent MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent La atoms. All Mg–Mg bond lengths are 3.18 Å. All Mg–La bond lengths are 3.60 Å. La is bonded in a single-bond geometry to twelve Mg and one P atom. The La–P bond length is 2.96 Å. P is bonded to six equivalent La atoms to form PLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra.