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Title: Materials Data on K5Sc3F14 by Materials Project

Abstract

K5Sc3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.95 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.28 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 octahedral tilt angles are 28°. There are two shorter (2.02 Å) and four longer (2.04 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.02 Å) and two longer (2.07 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and onemore » Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sc3+ atom.« less

Publication Date:
Other Number(s):
mp-1211731
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; K5Sc3F14; F-K-Sc
OSTI Identifier:
1706958
DOI:
https://doi.org/10.17188/1706958

Citation Formats

The Materials Project. Materials Data on K5Sc3F14 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706958.
The Materials Project. Materials Data on K5Sc3F14 by Materials Project. United States. doi:https://doi.org/10.17188/1706958
The Materials Project. 2019. "Materials Data on K5Sc3F14 by Materials Project". United States. doi:https://doi.org/10.17188/1706958. https://www.osti.gov/servlets/purl/1706958. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1706958,
title = {Materials Data on K5Sc3F14 by Materials Project},
author = {The Materials Project},
abstractNote = {K5Sc3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.95 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.28 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 octahedral tilt angles are 28°. There are two shorter (2.02 Å) and four longer (2.04 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.02 Å) and two longer (2.07 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sc3+ atom.},
doi = {10.17188/1706958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}