Materials Data on Ba2Tl7Au by Materials Project

Abstract

Ba2AuTl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent Au and eleven Tl atoms. Both Ba–Au bond lengths are 3.99 Å. There are a spread of Ba–Tl bond distances ranging from 3.68–3.85 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and eleven Tl atoms. There are two shorter (3.79 Å) and one longer (3.84 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.66–3.94 Å. Au is bonded in a 5-coordinate geometry to five Ba and five Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.88–3.00 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 7-coordinate geometry to two equivalent Ba and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.46 Å. In the second Tl site, Tl is bonded in a distorted single-bond geometry to two equivalent Ba, one Au, and four Tl atoms. There are two shorter (3.20 Å) and one longer (3.56 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a distorted single-bond geometry to three equivalent Ba, one Au, and three Tl atoms. The Tl–Tl bond length is 3.41 Å. In the fourth Tl site, Tl is bonded in a 8-coordinate geometry to three equivalent Ba and five Tl atoms. The Tl–Tl bond length is 3.20 Å. In the fifth Tl site, Tl is bonded in a distorted bent 120 degrees geometry to four Ba, two equivalent Au, and one Tl atom. In the sixth Tl site, Tl is bonded in a distorted single-bond geometry to four Ba, one Au, and four Tl atoms. There are two shorter (3.18 Å) and one longer (3.28 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 8-coordinate geometry to four Ba and four Tl atoms.