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Title: Materials Data on Re5H4(CO)20 by Materials Project

Abstract

Re5H4(CO)20 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eighty formaldehyde molecules and four Re5H4 clusters. In each Re5H4 cluster, there are five inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Re–H bond lengths are 1.85 Å. In the second Re4+ site, Re4+ is bonded in a 4-coordinate geometry to two H1+ atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Re–H bond length. In the third Re4+ site, Re4+ is bonded in a single-bond geometry to one H1+ atom. The Re–H bond length is 1.84 Å. In the fourth Re4+ site, Re4+ is bonded in a single-bond geometry to one H1+ atom. The Re–H bond length is 1.84 Å. In the fifth Re4+ site, Re4+ is bonded in a 4-coordinate geometry to two H1+ atoms. Both Re–H bond lengths are 1.85 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re4+ atoms. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re4+ atoms. In the third H1+more » site, H1+ is bonded in a bent 120 degrees geometry to two Re4+ atoms. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re4+ atoms.« less

Publication Date:
Other Number(s):
mp-723248
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; Re5H4(CO)20; C-H-O-Re
OSTI Identifier:
1287598
DOI:
10.17188/1287598

Citation Formats

The Materials Project. Materials Data on Re5H4(CO)20 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1287598.
The Materials Project. Materials Data on Re5H4(CO)20 by Materials Project. United States. doi:10.17188/1287598.
The Materials Project. 2016. "Materials Data on Re5H4(CO)20 by Materials Project". United States. doi:10.17188/1287598. https://www.osti.gov/servlets/purl/1287598. Pub date:Sun Jul 03 00:00:00 EDT 2016
@article{osti_1287598,
title = {Materials Data on Re5H4(CO)20 by Materials Project},
author = {The Materials Project},
abstractNote = {Re5H4(CO)20 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eighty formaldehyde molecules and four Re5H4 clusters. In each Re5H4 cluster, there are five inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Re–H bond lengths are 1.85 Å. In the second Re4+ site, Re4+ is bonded in a 4-coordinate geometry to two H1+ atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Re–H bond length. In the third Re4+ site, Re4+ is bonded in a single-bond geometry to one H1+ atom. The Re–H bond length is 1.84 Å. In the fourth Re4+ site, Re4+ is bonded in a single-bond geometry to one H1+ atom. The Re–H bond length is 1.84 Å. In the fifth Re4+ site, Re4+ is bonded in a 4-coordinate geometry to two H1+ atoms. Both Re–H bond lengths are 1.85 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re4+ atoms. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re4+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re4+ atoms. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re4+ atoms.},
doi = {10.17188/1287598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {7}
}

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