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Title: Materials Data on MnH3C5NO6 by Materials Project

Abstract

MnH3(CO2)3C2N crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ch3nc molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.21 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond lengthmore » is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-1222511
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; MnH3C5NO6; C-H-Mn-N-O
OSTI Identifier:
1724931
DOI:
https://doi.org/10.17188/1724931

Citation Formats

The Materials Project. Materials Data on MnH3C5NO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724931.
The Materials Project. Materials Data on MnH3C5NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1724931
The Materials Project. 2019. "Materials Data on MnH3C5NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1724931. https://www.osti.gov/servlets/purl/1724931. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724931,
title = {Materials Data on MnH3C5NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {MnH3(CO2)3C2N crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ch3nc molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.21 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom.},
doi = {10.17188/1724931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}