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Title: Materials Data on KCoF4 by Materials Project

Abstract

KCoF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.93–3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.85 Å. Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.82–2.05 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Co3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Co3+ atom.

Publication Date:
Other Number(s):
mp-1211851
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; KCoF4; Co-F-K
OSTI Identifier:
1684538
DOI:
https://doi.org/10.17188/1684538

Citation Formats

The Materials Project. Materials Data on KCoF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684538.
The Materials Project. Materials Data on KCoF4 by Materials Project. United States. doi:https://doi.org/10.17188/1684538
The Materials Project. 2020. "Materials Data on KCoF4 by Materials Project". United States. doi:https://doi.org/10.17188/1684538. https://www.osti.gov/servlets/purl/1684538. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1684538,
title = {Materials Data on KCoF4 by Materials Project},
author = {The Materials Project},
abstractNote = {KCoF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.93–3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.85 Å. Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.82–2.05 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Co3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Co3+ atom.},
doi = {10.17188/1684538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}