Materials Data on TlSbAu by Materials Project
AuTlSb is Marcasite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 53–79°. There are a spread of Au–Tl bond distances ranging from 2.99–3.06 Å. There are two shorter (2.78 Å) and one longer (2.83 Å) Au–Sb bond lengths. In the second Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 49–79°. There are a spread of Au–Tl bond distances ranging from 2.97–3.00 Å. There are a spread of Au–Sb bond distances ranging from 2.76–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Tl1+ site, Tl1+ is bonded in a distorted trigonal planar geometry to three Au2+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to three Au2+ atoms.