DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MnH12C2(NCl2)2 by Materials Project

Abstract

(CH3NH3)2MnCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two (CH3NH3)2MnCl4 sheets oriented in the (0, 1, 0) direction. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.34 Å) and four longer (2.58 Å) Mn–Cl bond lengths. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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-more » atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Mn2+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698417
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; MnH12C2(NCl2)2; C-Cl-H-Mn-N
OSTI Identifier:
1285347
DOI:
https://doi.org/10.17188/1285347

Citation Formats

The Materials Project. Materials Data on MnH12C2(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285347.
The Materials Project. Materials Data on MnH12C2(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285347
The Materials Project. 2020. "Materials Data on MnH12C2(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285347. https://www.osti.gov/servlets/purl/1285347. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1285347,
title = {Materials Data on MnH12C2(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3NH3)2MnCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two (CH3NH3)2MnCl4 sheets oriented in the (0, 1, 0) direction. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.34 Å) and four longer (2.58 Å) Mn–Cl bond lengths. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Mn2+ and one H1+ atom.},
doi = {10.17188/1285347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}