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Title: Materials Data on MoP4C5S3O5 by Materials Project

Abstract

Mo(CO)5P4S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules and eight Mo(CO)5 clusters. In four of the Mo(CO)5 clusters, Mo6+ is bonded in a square pyramidal geometry to five C2- atoms. There are a spread of Mo–C bond distances ranging from 2.05–2.09 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In themore » first O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In four of the Mo(CO)5 clusters, Mo6+ is bonded in a square pyramidal geometry to five C2- atoms. There are a spread of Mo–C bond distances ranging from 2.05–2.09 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643086
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; MoP4C5S3O5; C-Mo-O-P-S
OSTI Identifier:
1280261
DOI:
10.17188/1280261

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MoP4C5S3O5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1280261.
Persson, Kristin, & Project, Materials. Materials Data on MoP4C5S3O5 by Materials Project. United States. doi:10.17188/1280261.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on MoP4C5S3O5 by Materials Project". United States. doi:10.17188/1280261. https://www.osti.gov/servlets/purl/1280261. Pub date:Fri May 19 00:00:00 EDT 2017
@article{osti_1280261,
title = {Materials Data on MoP4C5S3O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mo(CO)5P4S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules and eight Mo(CO)5 clusters. In four of the Mo(CO)5 clusters, Mo6+ is bonded in a square pyramidal geometry to five C2- atoms. There are a spread of Mo–C bond distances ranging from 2.05–2.09 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In four of the Mo(CO)5 clusters, Mo6+ is bonded in a square pyramidal geometry to five C2- atoms. There are a spread of Mo–C bond distances ranging from 2.05–2.09 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2- atom.},
doi = {10.17188/1280261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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