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Title: Materials Data on KSc2F7 by Materials Project

Abstract

KSc2F7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are eight shorter (2.86 Å) and two longer (3.22 Å) K–F bond lengths. Sc3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing ScF7 pentagonal bipyramids. There are a spread of Sc–F bond distances ranging from 2.04–2.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one K1+ and two equivalent Sc3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28439
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; KSc2F7; F-K-Sc
OSTI Identifier:
1202548
DOI:
https://doi.org/10.17188/1202548

Citation Formats

The Materials Project. Materials Data on KSc2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202548.
The Materials Project. Materials Data on KSc2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1202548
The Materials Project. 2020. "Materials Data on KSc2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1202548. https://www.osti.gov/servlets/purl/1202548. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1202548,
title = {Materials Data on KSc2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {KSc2F7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are eight shorter (2.86 Å) and two longer (3.22 Å) K–F bond lengths. Sc3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing ScF7 pentagonal bipyramids. There are a spread of Sc–F bond distances ranging from 2.04–2.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one K1+ and two equivalent Sc3+ atoms.},
doi = {10.17188/1202548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}