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Title: Materials Data on Cr4Fe2O19 by Materials Project

Abstract

Cr4Fe2O19 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Cr4Fe2O19 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10more » Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Cr and one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cr atoms. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196629
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; Cr4Fe2O19; Cr-Fe-O
OSTI Identifier:
1747228
DOI:
https://doi.org/10.17188/1747228

Citation Formats

The Materials Project. Materials Data on Cr4Fe2O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747228.
The Materials Project. Materials Data on Cr4Fe2O19 by Materials Project. United States. doi:https://doi.org/10.17188/1747228
The Materials Project. 2020. "Materials Data on Cr4Fe2O19 by Materials Project". United States. doi:https://doi.org/10.17188/1747228. https://www.osti.gov/servlets/purl/1747228. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747228,
title = {Materials Data on Cr4Fe2O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr4Fe2O19 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Cr4Fe2O19 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Cr and one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cr atoms. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom.},
doi = {10.17188/1747228},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}