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Title: Materials Data on KCr2Fe(HO4)2 by Materials Project

Abstract

KCr2Fe(HO4)2 crystallizes in the monoclinic C2/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 2.70–3.18 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeH2O4 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to two equivalent H1+ and four equivalent O2- atoms to form FeH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra. Both Fe–H bond lengths are 1.75 Å. All Fe–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom.

Publication Date:
Other Number(s):
mp-1211729
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; KCr2Fe(HO4)2; Cr-Fe-H-K-O
OSTI Identifier:
1748685
DOI:
https://doi.org/10.17188/1748685

Citation Formats

The Materials Project. Materials Data on KCr2Fe(HO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748685.
The Materials Project. Materials Data on KCr2Fe(HO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748685
The Materials Project. 2020. "Materials Data on KCr2Fe(HO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748685. https://www.osti.gov/servlets/purl/1748685. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748685,
title = {Materials Data on KCr2Fe(HO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KCr2Fe(HO4)2 crystallizes in the monoclinic C2/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 2.70–3.18 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeH2O4 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to two equivalent H1+ and four equivalent O2- atoms to form FeH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra. Both Fe–H bond lengths are 1.75 Å. All Fe–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom.},
doi = {10.17188/1748685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}