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Title: Materials Data on K3FeF3 by Materials Project

Abstract

K3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.76–3.21 Å. In the second K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.68–3.15 Å. In the third K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.51–2.60 Å. In the fourth K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.52–2.62 Å. In the fifth 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 2.79–3.22 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.80–3.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bondedmore » in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Fe–F bond lengths. There are six inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the second F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the sixth F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 6–15°.« less

Authors:
Publication Date:
Other Number(s):
mp-690534
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; K3FeF3; F-Fe-K
OSTI Identifier:
1284516
DOI:
https://doi.org/10.17188/1284516

Citation Formats

The Materials Project. Materials Data on K3FeF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284516.
The Materials Project. Materials Data on K3FeF3 by Materials Project. United States. doi:https://doi.org/10.17188/1284516
The Materials Project. 2020. "Materials Data on K3FeF3 by Materials Project". United States. doi:https://doi.org/10.17188/1284516. https://www.osti.gov/servlets/purl/1284516. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1284516,
title = {Materials Data on K3FeF3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.76–3.21 Å. In the second K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.68–3.15 Å. In the third K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.51–2.60 Å. In the fourth K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.52–2.62 Å. In the fifth 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 2.79–3.22 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.80–3.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Fe–F bond lengths. There are six inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the second F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the sixth F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 6–15°.},
doi = {10.17188/1284516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}