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Title: Materials Data on Mo3C8S13N2 by Materials Project

Abstract

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–Smore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1180280
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; Mo3C8S13N2; C-Mo-N-S
OSTI Identifier:
1687654
DOI:
https://doi.org/10.17188/1687654

Citation Formats

The Materials Project. Materials Data on Mo3C8S13N2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687654.
The Materials Project. Materials Data on Mo3C8S13N2 by Materials Project. United States. doi:https://doi.org/10.17188/1687654
The Materials Project. 2019. "Materials Data on Mo3C8S13N2 by Materials Project". United States. doi:https://doi.org/10.17188/1687654. https://www.osti.gov/servlets/purl/1687654. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1687654,
title = {Materials Data on Mo3C8S13N2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1687654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}