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Title: Materials Data on Cs2MnCl4 by Materials Project

Abstract

Cs2MnCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.70 Å. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.61 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Mn2+ atom to form distorted ClCs5Mn octahedra that share corners with seventeen ClCs4Mn2 octahedra, edges with eight equivalent ClCs5Mn octahedra, and faces with four equivalent ClCs4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

Authors:
Publication Date:
Other Number(s):
mp-1025252
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; Cs2MnCl4; Cl-Cs-Mn
OSTI Identifier:
1355329
DOI:
https://doi.org/10.17188/1355329

Citation Formats

The Materials Project. Materials Data on Cs2MnCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355329.
The Materials Project. Materials Data on Cs2MnCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1355329
The Materials Project. 2020. "Materials Data on Cs2MnCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1355329. https://www.osti.gov/servlets/purl/1355329. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1355329,
title = {Materials Data on Cs2MnCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2MnCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.70 Å. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.61 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Mn2+ atom to form distorted ClCs5Mn octahedra that share corners with seventeen ClCs4Mn2 octahedra, edges with eight equivalent ClCs5Mn octahedra, and faces with four equivalent ClCs4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.},
doi = {10.17188/1355329},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}