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Title: Materials Data on CsMn4Cl9 by Materials Project

Abstract

CsMn4Cl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with sixteen equivalent MnCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, and faces with four equivalent MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.86 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, edges with five equivalent MnCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–Cl bond distances ranging from 2.46–2.73 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and three equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Mn2+ atoms.

Publication Date:
Other Number(s):
mp-567499
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; CsMn4Cl9; Cl-Cs-Mn
OSTI Identifier:
1273900
DOI:
10.17188/1273900

Citation Formats

The Materials Project. Materials Data on CsMn4Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273900.
The Materials Project. Materials Data on CsMn4Cl9 by Materials Project. United States. doi:10.17188/1273900.
The Materials Project. 2020. "Materials Data on CsMn4Cl9 by Materials Project". United States. doi:10.17188/1273900. https://www.osti.gov/servlets/purl/1273900. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1273900,
title = {Materials Data on CsMn4Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMn4Cl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with sixteen equivalent MnCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, and faces with four equivalent MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.86 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, edges with five equivalent MnCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–Cl bond distances ranging from 2.46–2.73 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and three equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Mn2+ atoms.},
doi = {10.17188/1273900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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