DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Al(MoS2)4 by Materials Project

Abstract

Al(MoS2)4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Al(MoS2)4 sheet oriented in the (2, 0, -1) direction. there are three inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form edge-sharing MoS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.15–2.36 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MoS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.29–2.35 Å. In the third Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.28–2.38 Å. Al3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All Al–S bond lengths are 2.25 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Mo+3.25+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the third S2- site, S2- is bonded inmore » a 3-coordinate geometry to three Mo+3.25+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to three Mo+3.25+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Mo+3.25+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Mo+3.25+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1183035
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; Al(MoS2)4; Al-Mo-S
OSTI Identifier:
1706010
DOI:
https://doi.org/10.17188/1706010

Citation Formats

The Materials Project. Materials Data on Al(MoS2)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706010.
The Materials Project. Materials Data on Al(MoS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1706010
The Materials Project. 2019. "Materials Data on Al(MoS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1706010. https://www.osti.gov/servlets/purl/1706010. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1706010,
title = {Materials Data on Al(MoS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Al(MoS2)4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Al(MoS2)4 sheet oriented in the (2, 0, -1) direction. there are three inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form edge-sharing MoS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.15–2.36 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MoS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.29–2.35 Å. In the third Mo+3.25+ site, Mo+3.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.28–2.38 Å. Al3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All Al–S bond lengths are 2.25 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Mo+3.25+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to three Mo+3.25+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Mo+3.25+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Mo+3.25+ and one Al3+ atom.},
doi = {10.17188/1706010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}