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Title: Materials Data on KCaAl2F9 by Materials Project

Abstract

KCaAl2F9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.09 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.80–3.08 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Ca–F bond distances ranging from 2.22–2.38 Å. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Ca–F bond distances ranging from 2.18–2.38 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF6 octahedra and cornersmore » with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Al–F bond distances ranging from 1.80–1.89 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three CaF6 octahedra and corners with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Al–F bond distances ranging from 1.80–1.89 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three CaF6 octahedra and corners with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one Al3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557743
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; KCaAl2F9; Al-Ca-F-K
OSTI Identifier:
1269985
DOI:
10.17188/1269985

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCaAl2F9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269985.
Persson, Kristin, & Project, Materials. Materials Data on KCaAl2F9 by Materials Project. United States. doi:10.17188/1269985.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCaAl2F9 by Materials Project". United States. doi:10.17188/1269985. https://www.osti.gov/servlets/purl/1269985. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269985,
title = {Materials Data on KCaAl2F9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCaAl2F9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.09 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.80–3.08 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Ca–F bond distances ranging from 2.22–2.38 Å. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Ca–F bond distances ranging from 2.18–2.38 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF6 octahedra and corners with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Al–F bond distances ranging from 1.80–1.89 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three CaF6 octahedra and corners with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Al–F bond distances ranging from 1.80–1.89 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three CaF6 octahedra and corners with three AlF6 octahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one Al3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms.},
doi = {10.17188/1269985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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