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Title: Materials Data on H9RhC5NO5 by Materials Project

Abstract

RhC5NH9O5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one RhC5NH9O5 cluster. Rh4+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Rh–O bond distances ranging from 2.06–2.31 Å. There are five inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C site, C is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the fourth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å.more » In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to three C atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196715
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; H9RhC5NO5; C-H-N-O-Rh
OSTI Identifier:
1681295
DOI:
https://doi.org/10.17188/1681295

Citation Formats

The Materials Project. Materials Data on H9RhC5NO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681295.
The Materials Project. Materials Data on H9RhC5NO5 by Materials Project. United States. doi:https://doi.org/10.17188/1681295
The Materials Project. 2020. "Materials Data on H9RhC5NO5 by Materials Project". United States. doi:https://doi.org/10.17188/1681295. https://www.osti.gov/servlets/purl/1681295. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1681295,
title = {Materials Data on H9RhC5NO5 by Materials Project},
author = {The Materials Project},
abstractNote = {RhC5NH9O5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one RhC5NH9O5 cluster. Rh4+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Rh–O bond distances ranging from 2.06–2.31 Å. There are five inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C site, C is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the fourth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to three C atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one C atom.},
doi = {10.17188/1681295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}