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Title: Materials Data on CoH9(NO)6 by Materials Project

Abstract

CoH9(NO)6 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four CoH9(NO)6 clusters. Co3+ is bonded in an octahedral geometry to six N atoms. There are a spread of Co–N bond distances ranging from 1.95–1.99 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å)more » N–H bond length. In the sixth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N atom.« less

Authors:
Publication Date:
Other Number(s):
mp-745118
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; CoH9(NO)6; Co-H-N-O
OSTI Identifier:
1288393
DOI:
https://doi.org/10.17188/1288393

Citation Formats

The Materials Project. Materials Data on CoH9(NO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288393.
The Materials Project. Materials Data on CoH9(NO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1288393
The Materials Project. 2020. "Materials Data on CoH9(NO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1288393. https://www.osti.gov/servlets/purl/1288393. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288393,
title = {Materials Data on CoH9(NO)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CoH9(NO)6 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four CoH9(NO)6 clusters. Co3+ is bonded in an octahedral geometry to six N atoms. There are a spread of Co–N bond distances ranging from 1.95–1.99 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N atom.},
doi = {10.17188/1288393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}