Materials Data on Tl2Mo9Se11 by Materials Project

Abstract

Mo9Tl2Se11 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 Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the third Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.73 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.