Materials Data on Tl2Ge2S5 by Materials Project
Tl2Ge2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–4.08 Å. In the second 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 3.09–3.86 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.16–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.17–2.27 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Tl1+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Ge4+ atoms.