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Title: Materials Data on MnH20C22(N5O3)2 by Materials Project

Abstract

MnC6H8(N4O3)2(C)4(CH)8(C2NH2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of eight methane molecules, sixteen methane molecules, four n-methyl methanimine molecules, and two MnC6H8(N4O3)2 clusters. In each MnC6H8(N4O3)2 cluster, Mn2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are a spread of Mn–N bond distances ranging from 2.20–2.38 Å. Both Mn–O bond lengths are 2.26 Å. There are three inequivalent C+0.91+ sites. In the first C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C+0.91+ site, C+0.91+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+0.91+ and one N3-more » atom. The N–N bond length is 1.39 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C+0.91+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C+0.91+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C+0.91+ atom. There are four 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 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202611
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; MnH20C22(N5O3)2; C-H-Mn-N-O
OSTI Identifier:
1693125
DOI:
https://doi.org/10.17188/1693125

Citation Formats

The Materials Project. Materials Data on MnH20C22(N5O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1693125.
The Materials Project. Materials Data on MnH20C22(N5O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1693125
The Materials Project. 2020. "Materials Data on MnH20C22(N5O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1693125. https://www.osti.gov/servlets/purl/1693125. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1693125,
title = {Materials Data on MnH20C22(N5O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnC6H8(N4O3)2(C)4(CH)8(C2NH2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of eight methane molecules, sixteen methane molecules, four n-methyl methanimine molecules, and two MnC6H8(N4O3)2 clusters. In each MnC6H8(N4O3)2 cluster, Mn2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are a spread of Mn–N bond distances ranging from 2.20–2.38 Å. Both Mn–O bond lengths are 2.26 Å. There are three inequivalent C+0.91+ sites. In the first C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C+0.91+ site, C+0.91+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+0.91+ and one N3- atom. The N–N bond length is 1.39 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C+0.91+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C+0.91+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C+0.91+ atom. There are four 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 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1693125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}