Materials Data on Ba2(Mo2S3)3 by Materials Project

Abstract

Ba2(Mo2S3)3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.44–3.77 Å. There are four inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.33–2.51 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.33–2.58 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.43–2.55 Å. In the fourth Mo+2.33+ site, Mo+2.33+ 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 2.44–2.55 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Mo+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Mo+2.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to six Mo+2.33+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mo+2.33+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mo+2.33+ atoms.