Materials Data on Tl2Mo9S11 by Materials Project

Abstract

Mo9Tl2S11 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.62 Å. In the third Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.94–3.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.