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Title: Materials Data on KCaFe2F9 by Materials Project

Abstract

KCaFe2F9 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 2.89–3.21 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 2.93–3.20 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 FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are two shorter (2.19 Å) and four longer (2.42 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Ca–F bond distances ranging from 2.24–2.43 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three CaF6 octahedra andmore » corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Fe–F bond distances ranging from 1.94–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent CaF6 octahedra and corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of Fe–F bond distances ranging from 1.94–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three CaF6 octahedra and corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–61°. There are a spread of Fe–F bond distances ranging from 1.91–1.97 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ca2+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Fe3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1212124
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; KCaFe2F9; Ca-F-Fe-K
OSTI Identifier:
1739129
DOI:
https://doi.org/10.17188/1739129

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCaFe2F9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1739129.
Persson, Kristin, & Project, Materials. Materials Data on KCaFe2F9 by Materials Project. United States. doi:https://doi.org/10.17188/1739129
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCaFe2F9 by Materials Project". United States. doi:https://doi.org/10.17188/1739129. https://www.osti.gov/servlets/purl/1739129. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1739129,
title = {Materials Data on KCaFe2F9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCaFe2F9 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 2.89–3.21 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 2.93–3.20 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 FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are two shorter (2.19 Å) and four longer (2.42 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Ca–F bond distances ranging from 2.24–2.43 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three CaF6 octahedra and corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Fe–F bond distances ranging from 1.94–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent CaF6 octahedra and corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of Fe–F bond distances ranging from 1.94–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three CaF6 octahedra and corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–61°. There are a spread of Fe–F bond distances ranging from 1.91–1.97 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ca2+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Fe3+ atoms.},
doi = {10.17188/1739129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}