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Title: Materials Data on NaH9Rh2C5O12 by Materials Project

Abstract

NaRh2C5H9O12 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaRh2C5H9O12 sheet oriented in the (-1, 0, 2) direction. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two RhO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share an edgeedge with one NaO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.06–2.28 Å. In the second Rh4+ site, Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share an edgeedge with one NaO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.34 Å. There are five inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+1.20+ site, C+1.20+ is bonded in a trigonal planar geometry to one H1+more » and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C+1.20+ site, C+1.20+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+1.20+ site, C+1.20+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. In the fifth C+1.20+ site, C+1.20+ 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 (1.26 Å) and one longer (1.29 Å) C–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Rh4+, and one C+1.20+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Rh4+, and one C+1.20+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C+1.20+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Rh4+, and one C+1.20+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Rh4+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201841
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; NaH9Rh2C5O12; C-H-Na-O-Rh
OSTI Identifier:
1681340
DOI:
https://doi.org/10.17188/1681340

Citation Formats

The Materials Project. Materials Data on NaH9Rh2C5O12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681340.
The Materials Project. Materials Data on NaH9Rh2C5O12 by Materials Project. United States. doi:https://doi.org/10.17188/1681340
The Materials Project. 2019. "Materials Data on NaH9Rh2C5O12 by Materials Project". United States. doi:https://doi.org/10.17188/1681340. https://www.osti.gov/servlets/purl/1681340. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1681340,
title = {Materials Data on NaH9Rh2C5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {NaRh2C5H9O12 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaRh2C5H9O12 sheet oriented in the (-1, 0, 2) direction. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two RhO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share an edgeedge with one NaO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.06–2.28 Å. In the second Rh4+ site, Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share an edgeedge with one NaO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.34 Å. There are five inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+1.20+ site, C+1.20+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C+1.20+ site, C+1.20+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+1.20+ site, C+1.20+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. In the fifth C+1.20+ site, C+1.20+ 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 (1.26 Å) and one longer (1.29 Å) C–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Rh4+, and one C+1.20+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Rh4+, and one C+1.20+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C+1.20+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Rh4+, and one C+1.20+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C+1.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Rh4+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.},
doi = {10.17188/1681340},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}