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Title: Materials Data on Na2ScCuF6 by Materials Project

Abstract

Na2ScCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent ScF6 octahedra, and faces with four equivalent CuF6 octahedra. All Na–F bond lengths are 2.97 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.02 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.18 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Sc3+, and one Cu1+ atom.

Publication Date:
Other Number(s):
mp-1111065
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; Na2ScCuF6; Cu-F-Na-Sc
OSTI Identifier:
1679408
DOI:
https://doi.org/10.17188/1679408

Citation Formats

The Materials Project. Materials Data on Na2ScCuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679408.
The Materials Project. Materials Data on Na2ScCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1679408
The Materials Project. 2020. "Materials Data on Na2ScCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1679408. https://www.osti.gov/servlets/purl/1679408. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1679408,
title = {Materials Data on Na2ScCuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2ScCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent ScF6 octahedra, and faces with four equivalent CuF6 octahedra. All Na–F bond lengths are 2.97 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.02 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.18 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Sc3+, and one Cu1+ atom.},
doi = {10.17188/1679408},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}