Materials Data on Mo3C8S13N2 by Materials Project
Mo3C7N2S13C crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one medicinal charcoal molecule and one Mo3C7N2S13 ribbon oriented in the (-1, 1, 0) direction. In the Mo3C7N2S13 ribbon, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.51 Å. In the second Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.51 Å. In the third Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are seven inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.51 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.49 Å. The C–S bond length is 2.67 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.48 Å. In the seventh C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.46 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three C+1.75+ and one S2- atom. The N–S bond length is 3.55 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three C+1.75+ and one S2- atom. The N–S bond length is 3.51 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo6+, one C+1.75+, and one S2- atom. The S–S bond length is 1.98 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 1.97 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mo6+, one C+1.75+, and one S2- atom. The S–S bond length is 2.02 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Mo6+, two N3-, and one S2- atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1687654
- Report Number(s):
- mp-1180280
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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