Materials Data on Ta2Tl3Cu3S8 by Materials Project
Ta2Cu3Tl3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with three CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.99 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.35–3.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+, two Cu1+, and three Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Ta5+, one Cu1+, and four Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+, two Cu1+, and two equivalent Tl1+ atoms.