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Title: Materials Data on MnH10C2N4O7 by Materials Project

Abstract

MnC2H8(N2O3)2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and four MnC2H8(N2O3)2 clusters. In each MnC2H8(N2O3)2 cluster, Mn2+ is bonded in an octahedral geometry to two N+1.50- and four O2- atoms. There are one shorter (2.28 Å) and one longer (2.30 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. Both C–N bond lengths are 1.35 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a 1-coordinate geometry to one Mn2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.33 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ and one N+1.50- atom. The N–N bond length is 1.34 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted water-likemore » geometry to two N+1.50- atoms. The N–N bond length is 1.33 Å. In the fourth N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Mn2+ and two N+1.50- atoms. There are eight 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1212163
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; MnH10C2N4O7; C-H-Mn-N-O
OSTI Identifier:
1672694
DOI:
10.17188/1672694

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MnH10C2N4O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672694.
Persson, Kristin, & Project, Materials. Materials Data on MnH10C2N4O7 by Materials Project. United States. doi:10.17188/1672694.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on MnH10C2N4O7 by Materials Project". United States. doi:10.17188/1672694. https://www.osti.gov/servlets/purl/1672694. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672694,
title = {Materials Data on MnH10C2N4O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MnC2H8(N2O3)2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and four MnC2H8(N2O3)2 clusters. In each MnC2H8(N2O3)2 cluster, Mn2+ is bonded in an octahedral geometry to two N+1.50- and four O2- atoms. There are one shorter (2.28 Å) and one longer (2.30 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. Both C–N bond lengths are 1.35 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a 1-coordinate geometry to one Mn2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.33 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ and one N+1.50- atom. The N–N bond length is 1.34 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted water-like geometry to two N+1.50- atoms. The N–N bond length is 1.33 Å. In the fourth N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Mn2+ and two N+1.50- atoms. There are eight 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms.},
doi = {10.17188/1672694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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