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Title: Materials Data on Cs3DyCl6 by Materials Project

Abstract

Cs3DyCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All Cs–Cl bond lengths are 4.21 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.29 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one Dy3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1206092
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; Cs3DyCl6; Cl-Cs-Dy
OSTI Identifier:
1753336
DOI:
https://doi.org/10.17188/1753336

Citation Formats

The Materials Project. Materials Data on Cs3DyCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753336.
The Materials Project. Materials Data on Cs3DyCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1753336
The Materials Project. 2020. "Materials Data on Cs3DyCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1753336. https://www.osti.gov/servlets/purl/1753336. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753336,
title = {Materials Data on Cs3DyCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3DyCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All Cs–Cl bond lengths are 4.21 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.29 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one Dy3+ atom.},
doi = {10.17188/1753336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}