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Title: Materials Data on KScF4 by Materials Project

Abstract

KScF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.88 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.92 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sc–F bond distances ranging from 1.97–2.08 Å. In the second Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sc–F bond distances ranging from 2.00–2.06 Å. There are nine 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 linear geometry to two equivalent Sc3+ atoms. In the third F1- site, F1-more » is bonded in a bent 150 degrees geometry to two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the fifth F1- site, F1- is bonded to three K1+ and one Sc3+ atom to form distorted corner-sharing FK3Sc tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Sc3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sc3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sc3+ atom.« less

Publication Date:
Other Number(s):
mp-28778
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; KScF4; F-K-Sc
OSTI Identifier:
1202834
DOI:
10.17188/1202834

Citation Formats

The Materials Project. Materials Data on KScF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202834.
The Materials Project. Materials Data on KScF4 by Materials Project. United States. doi:10.17188/1202834.
The Materials Project. 2020. "Materials Data on KScF4 by Materials Project". United States. doi:10.17188/1202834. https://www.osti.gov/servlets/purl/1202834. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1202834,
title = {Materials Data on KScF4 by Materials Project},
author = {The Materials Project},
abstractNote = {KScF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.88 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.92 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sc–F bond distances ranging from 1.97–2.08 Å. In the second Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sc–F bond distances ranging from 2.00–2.06 Å. There are nine 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 linear geometry to two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the fifth F1- site, F1- is bonded to three K1+ and one Sc3+ atom to form distorted corner-sharing FK3Sc tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Sc3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sc3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sc3+ atom.},
doi = {10.17188/1202834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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