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Title: Materials Data on Ta4MoS10 by Materials Project

Abstract

Ta4MoS10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoS10 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.50 Å) Ta–S bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Ta–S bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.48 Å) and two longer (2.49 Å) Ta–S bond lengths. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.43 Å) and four longer (2.50 Å) Ta–S bond lengths. Mo2+ is bondedmore » to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.46 Å) Mo–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218028
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; Ta4MoS10; Mo-S-Ta
OSTI Identifier:
1740884
DOI:
https://doi.org/10.17188/1740884

Citation Formats

The Materials Project. Materials Data on Ta4MoS10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740884.
The Materials Project. Materials Data on Ta4MoS10 by Materials Project. United States. doi:https://doi.org/10.17188/1740884
The Materials Project. 2020. "Materials Data on Ta4MoS10 by Materials Project". United States. doi:https://doi.org/10.17188/1740884. https://www.osti.gov/servlets/purl/1740884. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740884,
title = {Materials Data on Ta4MoS10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4MoS10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoS10 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.50 Å) Ta–S bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Ta–S bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.48 Å) and two longer (2.49 Å) Ta–S bond lengths. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.43 Å) and four longer (2.50 Å) Ta–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.46 Å) Mo–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.},
doi = {10.17188/1740884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}