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Title: Materials Data on MnH7C4N3O7 by Materials Project

Abstract

MnC4N3H7O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MnC4N3H7O7 sheet oriented in the (1, 0, 0) direction. Mn2+ is bonded in an octahedral geometry to one N3- and five O2- atoms. The Mn–N bond length is 2.28 Å. There are a spread of Mn–O bond distances ranging from 2.18–2.23 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3-more » site, N3- is bonded in a distorted water-like geometry to one C+3.50+ and one N3- atom. The N–N bond length is 1.35 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C+3.50+, one N3-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Mn2+ and two C+3.50+ atoms. There are seven 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 0.99 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. 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. There are seven 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 bent 120 degrees geometry to one C+3.50+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one C+3.50+, and one H1+ 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 water-like geometry to one Mn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one C+3.50+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1211657
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; MnH7C4N3O7; C-H-Mn-N-O
OSTI Identifier:
1729261
DOI:
https://doi.org/10.17188/1729261

Citation Formats

The Materials Project. Materials Data on MnH7C4N3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729261.
The Materials Project. Materials Data on MnH7C4N3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1729261
The Materials Project. 2020. "Materials Data on MnH7C4N3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1729261. https://www.osti.gov/servlets/purl/1729261. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729261,
title = {Materials Data on MnH7C4N3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {MnC4N3H7O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MnC4N3H7O7 sheet oriented in the (1, 0, 0) direction. Mn2+ is bonded in an octahedral geometry to one N3- and five O2- atoms. The Mn–N bond length is 2.28 Å. There are a spread of Mn–O bond distances ranging from 2.18–2.23 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one C+3.50+ and one N3- atom. The N–N bond length is 1.35 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C+3.50+, one N3-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Mn2+ and two C+3.50+ atoms. There are seven 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 0.99 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. 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. There are seven 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 bent 120 degrees geometry to one C+3.50+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one C+3.50+, and one H1+ 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 water-like geometry to one Mn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one C+3.50+ and one H1+ atom.},
doi = {10.17188/1729261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}