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Title: Materials Data on Cs2LiLuCl6 by Materials Project

Abstract

Cs2LiLuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.68 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Lu3+ atom.

Publication Date:
Other Number(s):
mp-570379
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; Cs2LiLuCl6; Cl-Cs-Li-Lu
OSTI Identifier:
1275659
DOI:
10.17188/1275659

Citation Formats

The Materials Project. Materials Data on Cs2LiLuCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275659.
The Materials Project. Materials Data on Cs2LiLuCl6 by Materials Project. United States. doi:10.17188/1275659.
The Materials Project. 2020. "Materials Data on Cs2LiLuCl6 by Materials Project". United States. doi:10.17188/1275659. https://www.osti.gov/servlets/purl/1275659. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275659,
title = {Materials Data on Cs2LiLuCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2LiLuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.68 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Lu3+ atom.},
doi = {10.17188/1275659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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