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Title: Materials Data on MnH12C2NCl3O2 by Materials Project

Abstract

MnC2NH10O2Cl(HCl)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules and four MnC2NH10O2Cl clusters. In each MnC2NH10O2Cl cluster, Mn2+ is bonded in a 3-coordinate geometry to two equivalent H1+, two equivalent O2-, and one Cl1- atom. Both Mn–H bond lengths are 2.22 Å. Both Mn–O bond lengths are 1.70 Å. The Mn–Cl bond length is 2.19 Å. C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two equivalent C2- and two equivalent H1+ atoms. Both N–H bond lengths are 1.08 Å. There are five 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 distorted single-bond geometry to one Mn2+ and one H1+ atom. The H–H bond length is 0.76 Å. 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 amore » single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.60 Å. O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Mn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744831
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; MnH12C2NCl3O2; C-Cl-H-Mn-N-O
OSTI Identifier:
1288333
DOI:
https://doi.org/10.17188/1288333

Citation Formats

The Materials Project. Materials Data on MnH12C2NCl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288333.
The Materials Project. Materials Data on MnH12C2NCl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1288333
The Materials Project. 2020. "Materials Data on MnH12C2NCl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1288333. https://www.osti.gov/servlets/purl/1288333. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288333,
title = {Materials Data on MnH12C2NCl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnC2NH10O2Cl(HCl)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules and four MnC2NH10O2Cl clusters. In each MnC2NH10O2Cl cluster, Mn2+ is bonded in a 3-coordinate geometry to two equivalent H1+, two equivalent O2-, and one Cl1- atom. Both Mn–H bond lengths are 2.22 Å. Both Mn–O bond lengths are 1.70 Å. The Mn–Cl bond length is 2.19 Å. C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two equivalent C2- and two equivalent H1+ atoms. Both N–H bond lengths are 1.08 Å. There are five 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 distorted single-bond geometry to one Mn2+ and one H1+ atom. The H–H bond length is 0.76 Å. 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 distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.60 Å. O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Mn2+ atom.},
doi = {10.17188/1288333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}