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Title: Materials Data on K3Al3OF12 by Materials Project

Abstract

K3Al3OF12 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.57–2.78 Å. In the second K site, K is bonded in a 11-coordinate geometry to one O and ten F atoms. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.99–3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. In the second Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. O is bonded in a single-bond geometry to one K atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and onemore » Al atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one K and two Al atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Al atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one K and two equivalent Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200456
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; K3Al3OF12; Al-F-K-O
OSTI Identifier:
1744555
DOI:
https://doi.org/10.17188/1744555

Citation Formats

The Materials Project. Materials Data on K3Al3OF12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744555.
The Materials Project. Materials Data on K3Al3OF12 by Materials Project. United States. doi:https://doi.org/10.17188/1744555
The Materials Project. 2020. "Materials Data on K3Al3OF12 by Materials Project". United States. doi:https://doi.org/10.17188/1744555. https://www.osti.gov/servlets/purl/1744555. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744555,
title = {Materials Data on K3Al3OF12 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Al3OF12 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.57–2.78 Å. In the second K site, K is bonded in a 11-coordinate geometry to one O and ten F atoms. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.99–3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. In the second Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. O is bonded in a single-bond geometry to one K atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Al atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one K and two Al atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Al atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one K and two equivalent Al atoms.},
doi = {10.17188/1744555},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}