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Title: Materials Data on KCr2FeHO8 by Materials Project

Abstract

KCr2FeHO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent FeHO5 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeHO5 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to one H1+ and five O2- atoms to form FeHO5 octahedra that share corners with five CrO4 tetrahedra. The Fe–H bond length is 1.66 Å. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to threemore » equivalent K1+ and one Cr+5.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr+5.50+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.50+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr+5.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211835
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; KCr2FeHO8; Cr-Fe-H-K-O
OSTI Identifier:
1689660
DOI:
https://doi.org/10.17188/1689660

Citation Formats

The Materials Project. Materials Data on KCr2FeHO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689660.
The Materials Project. Materials Data on KCr2FeHO8 by Materials Project. United States. doi:https://doi.org/10.17188/1689660
The Materials Project. 2019. "Materials Data on KCr2FeHO8 by Materials Project". United States. doi:https://doi.org/10.17188/1689660. https://www.osti.gov/servlets/purl/1689660. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689660,
title = {Materials Data on KCr2FeHO8 by Materials Project},
author = {The Materials Project},
abstractNote = {KCr2FeHO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent FeHO5 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeHO5 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to one H1+ and five O2- atoms to form FeHO5 octahedra that share corners with five CrO4 tetrahedra. The Fe–H bond length is 1.66 Å. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Cr+5.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr+5.50+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.50+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr+5.50+ atom.},
doi = {10.17188/1689660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}