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Title: Materials Data on K2ScCuCl6 by Materials Project

Abstract

K2ScCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.56 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Cu1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1112159
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; K2ScCuCl6; Cl-Cu-K-Sc
OSTI Identifier:
1738066
DOI:
https://doi.org/10.17188/1738066

Citation Formats

The Materials Project. Materials Data on K2ScCuCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738066.
The Materials Project. Materials Data on K2ScCuCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1738066
The Materials Project. 2020. "Materials Data on K2ScCuCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1738066. https://www.osti.gov/servlets/purl/1738066. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738066,
title = {Materials Data on K2ScCuCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2ScCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.56 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Cu1+ atom.},
doi = {10.17188/1738066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}