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Title: Materials Data on MoSF4 by Materials Project

Abstract

MoSF4 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four MoSF4 ribbons oriented in the (0, 1, 0) direction. In two of the MoSF4 ribbons, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.08 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.46 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the third S2- site, S2- is bonded in a 1-coordinatemore » geometry to one Mo6+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In two of the MoSF4 ribbons, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.89–2.47 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.« less

Publication Date:
Other Number(s):
mp-1205247
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; MoSF4; F-Mo-S
OSTI Identifier:
1749036
DOI:
https://doi.org/10.17188/1749036

Citation Formats

The Materials Project. Materials Data on MoSF4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1749036.
The Materials Project. Materials Data on MoSF4 by Materials Project. United States. doi:https://doi.org/10.17188/1749036
The Materials Project. 2019. "Materials Data on MoSF4 by Materials Project". United States. doi:https://doi.org/10.17188/1749036. https://www.osti.gov/servlets/purl/1749036. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1749036,
title = {Materials Data on MoSF4 by Materials Project},
author = {The Materials Project},
abstractNote = {MoSF4 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four MoSF4 ribbons oriented in the (0, 1, 0) direction. In two of the MoSF4 ribbons, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.08 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.46 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In two of the MoSF4 ribbons, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.89–2.47 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.},
doi = {10.17188/1749036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}