Materials Data on Tl2Mo15Se19 by Materials Project

Abstract

Mo15Tl2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.56 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.91 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.40+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.40+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.40+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ and two equivalent Tl1+ atoms.