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

Abstract

(CH3NH3)2MnCl4 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.61 Å. There are three 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 single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.

Publication Date:
Other Number(s):
mp-569124
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; MnH12C2(NCl2)2; C-Cl-H-Mn-N
OSTI Identifier:
1268406
DOI:
10.17188/1268406

Citation Formats

The Materials Project. Materials Data on MnH12C2(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268406.
The Materials Project. Materials Data on MnH12C2(NCl2)2 by Materials Project. United States. doi:10.17188/1268406.
The Materials Project. 2020. "Materials Data on MnH12C2(NCl2)2 by Materials Project". United States. doi:10.17188/1268406. https://www.osti.gov/servlets/purl/1268406. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268406,
title = {Materials Data on MnH12C2(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3NH3)2MnCl4 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.61 Å. There are three 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 single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.},
doi = {10.17188/1268406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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