U.S. Department of EnergyOffice of Scientific and Technical Information
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 amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-532273
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba2(Mo2S3)3; Ba-Mo-S
- OSTI Identifier:
- 1263386
- DOI:
- https://doi.org/10.17188/1263386
Citation Formats
The Materials Project. Materials Data on Ba2(Mo2S3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1263386.
The Materials Project. Materials Data on Ba2(Mo2S3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1263386
The Materials Project. 2020.
"Materials Data on Ba2(Mo2S3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1263386. https://www.osti.gov/servlets/purl/1263386. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263386,
title = {Materials Data on Ba2(Mo2S3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1263386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}