Materials Data on Ba2Tl3Au by Materials Project

Abstract

Ba2AuTl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent Au and nine Tl atoms. There are one shorter (3.51 Å) and two longer (3.65 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.61–4.03 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine Tl atoms. There are two shorter (3.76 Å) and one longer (3.95 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.55–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.99–3.36 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Ba, one Au, and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.13 Å. In the second Tl site, Tl is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and one Tl atom. The Tl–Tl bond length is 3.25 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Ba, one Au, and three Tl atoms.