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Title: Materials Data on CsFeCl3 by Materials Project

Abstract

CsFeCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent FeCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.73 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent FeCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms.

Publication Date:
Other Number(s):
mp-29400
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; CsFeCl3; Cl-Cs-Fe
OSTI Identifier:
1203776
DOI:
10.17188/1203776

Citation Formats

The Materials Project. Materials Data on CsFeCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203776.
The Materials Project. Materials Data on CsFeCl3 by Materials Project. United States. doi:10.17188/1203776.
The Materials Project. 2020. "Materials Data on CsFeCl3 by Materials Project". United States. doi:10.17188/1203776. https://www.osti.gov/servlets/purl/1203776. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203776,
title = {Materials Data on CsFeCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsFeCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent FeCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.73 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent FeCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1203776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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