Materials Data on TlAs3PbS6 by Materials Project
TlPbAs3S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.24–3.78 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.59 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.37 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. In the third As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one As3+ atom.