Materials Data on TlSbAs2PbS6 by Materials Project

Abstract

TlPbSbAs2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.98 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.55 Å. Sb1- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.32 Å) As–S bond lengths. In the second As5+ site, As5+ 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. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one As5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, one Sb1-, and one As5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and two As5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and two equivalent Sb1- atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As5+ atom.