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Title: Materials Data on K3FeO3 by Materials Project

Abstract

K3FeO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.92 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.77 Å) and two longer (2.84 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. Fe3+ is bonded to four O2- atoms to form edge-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Fe3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504570
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; K3FeO3; Fe-K-O
OSTI Identifier:
1261775
DOI:
10.17188/1261775

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3FeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261775.
Persson, Kristin, & Project, Materials. Materials Data on K3FeO3 by Materials Project. United States. doi:10.17188/1261775.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3FeO3 by Materials Project". United States. doi:10.17188/1261775. https://www.osti.gov/servlets/purl/1261775. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1261775,
title = {Materials Data on K3FeO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3FeO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.92 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.77 Å) and two longer (2.84 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. Fe3+ is bonded to four O2- atoms to form edge-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1261775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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