Materials Data on Mo15S19 by Materials Project
Mo15S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.63 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms.