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Title: Materials Data on K3HRhC5N5O by Materials Project

Abstract

K3RhC5N5HO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.73–3.36 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six N3-, one H1+, and one O2- atom. There are a spread of K–N bond distances ranging from 2.87–3.38 Å. The K–H bond length is 2.81 Å. The K–O bond length is 3.18 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.75–3.29 Å. The K–O bond length is 2.92 Å. Rh3+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Rh–N bond length is 2.29 Å. The Rh–H bond length is 1.61 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linearmore » geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one Rh3+, and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. H1+ is bonded in a bent 120 degrees geometry to one K1+ and one Rh3+ atom. O2- is bonded in a single-bond geometry to two K1+ and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-697108
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; K3HRhC5N5O; C-H-K-N-O-Rh
OSTI Identifier:
1285107
DOI:
10.17188/1285107

Citation Formats

The Materials Project. Materials Data on K3HRhC5N5O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285107.
The Materials Project. Materials Data on K3HRhC5N5O by Materials Project. United States. doi:10.17188/1285107.
The Materials Project. 2020. "Materials Data on K3HRhC5N5O by Materials Project". United States. doi:10.17188/1285107. https://www.osti.gov/servlets/purl/1285107. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1285107,
title = {Materials Data on K3HRhC5N5O by Materials Project},
author = {The Materials Project},
abstractNote = {K3RhC5N5HO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.73–3.36 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six N3-, one H1+, and one O2- atom. There are a spread of K–N bond distances ranging from 2.87–3.38 Å. The K–H bond length is 2.81 Å. The K–O bond length is 3.18 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.75–3.29 Å. The K–O bond length is 2.92 Å. Rh3+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Rh–N bond length is 2.29 Å. The Rh–H bond length is 1.61 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one Rh3+, and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. H1+ is bonded in a bent 120 degrees geometry to one K1+ and one Rh3+ atom. O2- is bonded in a single-bond geometry to two K1+ and one C2+ atom.},
doi = {10.17188/1285107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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