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Title: Materials Data on MnH9C4(NO2)3 by Materials Project

Abstract

MnH3(CO2)3CN3H6 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of four guanidinium molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.21–2.23 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distortedmore » bent 120 degrees geometry to one Mn2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+2.50+ atom.« less

Publication Date:
Other Number(s):
mp-1202547
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; MnH9C4(NO2)3; C-H-Mn-N-O
OSTI Identifier:
1729564
DOI:
https://doi.org/10.17188/1729564

Citation Formats

The Materials Project. Materials Data on MnH9C4(NO2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729564.
The Materials Project. Materials Data on MnH9C4(NO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1729564
The Materials Project. 2019. "Materials Data on MnH9C4(NO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1729564. https://www.osti.gov/servlets/purl/1729564. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729564,
title = {Materials Data on MnH9C4(NO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {MnH3(CO2)3CN3H6 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of four guanidinium molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.21–2.23 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+2.50+ atom.},
doi = {10.17188/1729564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}