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Title: Materials Data on K2FeCl5O by Materials Project

Abstract

K2FeOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.62 Å. Fe is bonded in a distorted octahedral geometry to one O and five Cl atoms. The Fe–O bond length is 1.78 Å. There are a spread of Fe–Cl bond distances ranging from 2.30–2.44 Å. O is bonded in a single-bond geometry to one Fe atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of face, edge, and corner-sharing ClK4Fe square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the third Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent K and one Fe atom.

Authors:
Publication Date:
Other Number(s):
mp-1196996
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; K2FeCl5O; Cl-Fe-K-O
OSTI Identifier:
1708746
DOI:
https://doi.org/10.17188/1708746

Citation Formats

The Materials Project. Materials Data on K2FeCl5O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708746.
The Materials Project. Materials Data on K2FeCl5O by Materials Project. United States. doi:https://doi.org/10.17188/1708746
The Materials Project. 2020. "Materials Data on K2FeCl5O by Materials Project". United States. doi:https://doi.org/10.17188/1708746. https://www.osti.gov/servlets/purl/1708746. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1708746,
title = {Materials Data on K2FeCl5O by Materials Project},
author = {The Materials Project},
abstractNote = {K2FeOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.62 Å. Fe is bonded in a distorted octahedral geometry to one O and five Cl atoms. The Fe–O bond length is 1.78 Å. There are a spread of Fe–Cl bond distances ranging from 2.30–2.44 Å. O is bonded in a single-bond geometry to one Fe atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of face, edge, and corner-sharing ClK4Fe square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the third Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent K and one Fe atom.},
doi = {10.17188/1708746},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}