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Title: Materials Data on MoS2 by Materials Project

Abstract

MoS2 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two MoS2 ribbons oriented in the (1, 0, 0) direction. there are eight inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the second Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the third Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the fourth Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the fifth Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the sixthmore » Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.42 Å) and two longer (2.47 Å) Mo–S bond lengths. In the seventh Mo4+ site, Mo4+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.39 Å. In the eighth Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.39 Å) and two longer (2.42 Å) Mo–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. The S–Mo bond length is 2.42 Å. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent Mo4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms.« less

Publication Date:
Other Number(s):
mp-990083
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; MoS2; Mo-S
OSTI Identifier:
1316951
DOI:
https://doi.org/10.17188/1316951

Citation Formats

The Materials Project. Materials Data on MoS2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1316951.
The Materials Project. Materials Data on MoS2 by Materials Project. United States. doi:https://doi.org/10.17188/1316951
The Materials Project. 2017. "Materials Data on MoS2 by Materials Project". United States. doi:https://doi.org/10.17188/1316951. https://www.osti.gov/servlets/purl/1316951. Pub date:Fri Feb 17 00:00:00 EST 2017
@article{osti_1316951,
title = {Materials Data on MoS2 by Materials Project},
author = {The Materials Project},
abstractNote = {MoS2 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two MoS2 ribbons oriented in the (1, 0, 0) direction. there are eight inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the second Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the third Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the fourth Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the fifth Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. In the sixth Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.42 Å) and two longer (2.47 Å) Mo–S bond lengths. In the seventh Mo4+ site, Mo4+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.39 Å. In the eighth Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.39 Å) and two longer (2.42 Å) Mo–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. The S–Mo bond length is 2.42 Å. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent Mo4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms.},
doi = {10.17188/1316951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {2}
}