U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe4(AsO7)3 by Materials Project
Abstract
(Fe4As3O14)2(O2)7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one Fe4As3O14 framework. In the Fe4As3O14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. All As–O bond lengths are 1.71 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In themore »
- Publication Date:
- Other Number(s):
- mp-1225899
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Fe-O; Fe4(AsO7)3; crystal structure
- OSTI Identifier:
- 1728407
- DOI:
- https://doi.org/10.17188/1728407
Citation Formats
Materials Data on Fe4(AsO7)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728407.
Materials Data on Fe4(AsO7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1728407
2020.
"Materials Data on Fe4(AsO7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1728407. https://www.osti.gov/servlets/purl/1728407. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1728407,
title = {Materials Data on Fe4(AsO7)3 by Materials Project},
abstractNote = {(Fe4As3O14)2(O2)7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one Fe4As3O14 framework. In the Fe4As3O14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. All As–O bond lengths are 1.71 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom.},
doi = {10.17188/1728407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}