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Title: Materials Data on FeAsO6 by Materials Project

Abstract

FeAsO4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one FeAsO4 framework. In the FeAsO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one As atom.

Publication Date:
Other Number(s):
mp-1196271
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; FeAsO6; As-Fe-O
OSTI Identifier:
1655739
DOI:
https://doi.org/10.17188/1655739

Citation Formats

The Materials Project. Materials Data on FeAsO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655739.
The Materials Project. Materials Data on FeAsO6 by Materials Project. United States. doi:https://doi.org/10.17188/1655739
The Materials Project. 2020. "Materials Data on FeAsO6 by Materials Project". United States. doi:https://doi.org/10.17188/1655739. https://www.osti.gov/servlets/purl/1655739. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1655739,
title = {Materials Data on FeAsO6 by Materials Project},
author = {The Materials Project},
abstractNote = {FeAsO4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one FeAsO4 framework. In the FeAsO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one As atom.},
doi = {10.17188/1655739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}