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Title: Materials Data on Mo2S3 by Materials Project

Abstract

Mo2S3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.

Publication Date:
Other Number(s):
mp-1627
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mo2S3; Mo-S
OSTI Identifier:
1191749
DOI:
10.17188/1191749

Citation Formats

The Materials Project. Materials Data on Mo2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191749.
The Materials Project. Materials Data on Mo2S3 by Materials Project. United States. doi:10.17188/1191749.
The Materials Project. 2020. "Materials Data on Mo2S3 by Materials Project". United States. doi:10.17188/1191749. https://www.osti.gov/servlets/purl/1191749. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1191749,
title = {Materials Data on Mo2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2S3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.},
doi = {10.17188/1191749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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