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Title: Materials Data on PRuC4(OF)3 by Materials Project

Abstract

Ru(CO)3F3CP crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen trifluoromethylphosphine molecules and sixteen Ru(CO)3 clusters. In each Ru(CO)3 cluster, Ru4+ is bonded in a distorted T-shaped geometry to three C atoms. There is two shorter (1.94 Å) and one longer (1.95 Å) Ru–C bond length. There are three inequivalent C sites. In the first C site, C is bonded in a distorted linear geometry to one Ru4+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C site, C is bonded in a distorted linear geometry to one Ru4+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C site, C is bonded in a distorted linear geometry to one Ru4+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-667356
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; PRuC4(OF)3; C-F-O-P-Ru
OSTI Identifier:
1281513
DOI:
10.17188/1281513

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PRuC4(OF)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281513.
Persson, Kristin, & Project, Materials. Materials Data on PRuC4(OF)3 by Materials Project. United States. doi:10.17188/1281513.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on PRuC4(OF)3 by Materials Project". United States. doi:10.17188/1281513. https://www.osti.gov/servlets/purl/1281513. Pub date:Sat Jun 28 00:00:00 EDT 2014
@article{osti_1281513,
title = {Materials Data on PRuC4(OF)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ru(CO)3F3CP crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen trifluoromethylphosphine molecules and sixteen Ru(CO)3 clusters. In each Ru(CO)3 cluster, Ru4+ is bonded in a distorted T-shaped geometry to three C atoms. There is two shorter (1.94 Å) and one longer (1.95 Å) Ru–C bond length. There are three inequivalent C sites. In the first C site, C is bonded in a distorted linear geometry to one Ru4+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C site, C is bonded in a distorted linear geometry to one Ru4+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C site, C is bonded in a distorted linear geometry to one Ru4+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1281513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}

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