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Title: Materials Data on MnNCl3 by Materials Project

Abstract

NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of eight ammonia molecules and one MnCl3 framework. In the MnCl3 framework, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are four shorter (2.38 Å) and two longer (2.39 Å) Mn–Cl bond lengths. 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 bent 150 degrees geometry to two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1180177
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; MnNCl3; Cl-Mn-N
OSTI Identifier:
1741839
DOI:
https://doi.org/10.17188/1741839

Citation Formats

The Materials Project. Materials Data on MnNCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741839.
The Materials Project. Materials Data on MnNCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1741839
The Materials Project. 2020. "Materials Data on MnNCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1741839. https://www.osti.gov/servlets/purl/1741839. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1741839,
title = {Materials Data on MnNCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of eight ammonia molecules and one MnCl3 framework. In the MnCl3 framework, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are four shorter (2.38 Å) and two longer (2.39 Å) Mn–Cl bond lengths. 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 bent 150 degrees geometry to two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.},
doi = {10.17188/1741839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}