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Title: Materials Data on CsLaZr6FeCl18 by Materials Project

Abstract

CsLaZr6FeCl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.98 Å) and six longer (4.15 Å) Cs–Cl bond lengths. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent ZrFeCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All La–Cl bond lengths are 2.82 Å. Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form ZrFeCl5 octahedra that share a cornercorner with one LaCl6 octahedra, a cornercorner with one ZrFeCl5 octahedra, and edges with four equivalent ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Zr–Fe bond length is 2.44 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.73 Å. Fe2+ is bonded in an octahedral geometry to six equivalent Zr2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cs1+ and two equivalent Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometrymore » to one Cs1+, one La3+, and one Zr2+ atom.« less

Publication Date:
Other Number(s):
mp-569543
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; CsLaZr6FeCl18; Cl-Cs-Fe-La-Zr
OSTI Identifier:
1275148
DOI:
10.17188/1275148

Citation Formats

The Materials Project. Materials Data on CsLaZr6FeCl18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275148.
The Materials Project. Materials Data on CsLaZr6FeCl18 by Materials Project. United States. doi:10.17188/1275148.
The Materials Project. 2020. "Materials Data on CsLaZr6FeCl18 by Materials Project". United States. doi:10.17188/1275148. https://www.osti.gov/servlets/purl/1275148. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275148,
title = {Materials Data on CsLaZr6FeCl18 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLaZr6FeCl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.98 Å) and six longer (4.15 Å) Cs–Cl bond lengths. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent ZrFeCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All La–Cl bond lengths are 2.82 Å. Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form ZrFeCl5 octahedra that share a cornercorner with one LaCl6 octahedra, a cornercorner with one ZrFeCl5 octahedra, and edges with four equivalent ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Zr–Fe bond length is 2.44 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.73 Å. Fe2+ is bonded in an octahedral geometry to six equivalent Zr2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cs1+ and two equivalent Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one Zr2+ atom.},
doi = {10.17188/1275148},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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