Materials Data on Mg5Tl2 by Materials Project

Abstract

Mg5Tl2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Tl atoms. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Tl bond distances ranging from 2.99–3.22 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four equivalent Tl atoms. The Mg–Mg bond length is 3.37 Å. There are two shorter (2.99 Å) and two longer (3.12 Å) Mg–Tl bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Tl atoms to form a mixture of distorted corner and face-sharing MgMg8Tl4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. All Mg–Tl bond lengths are 3.08 Å. Tl is bonded in a distorted q6 geometry to ten Mg atoms.