Materials Data on Tl2Au4S3 by Materials Project
Au4Tl2S3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both Au–Tl bond lengths are 3.36 Å. Both Au–S bond lengths are 2.36 Å. In the second Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two S2- atoms. Both Au–Tl bond lengths are 3.21 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. Tl1+ is bonded in a 1-coordinate geometry to four Au1+, one Tl1+, and six S2- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–S bond distances ranging from 2.98–3.89 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Au1+ and four equivalent Tl1+ atoms to form distorted edge-sharing STl4Au2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Au1+ and four equivalent Tl1+ atoms.