U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3(AsO8)2 by Materials Project
Abstract
Fe3(AsO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3(AsO8)2 sheets oriented in the (0, 1, 0) direction. 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 two equivalent AsO4 tetrahedra. There is four shorter (1.90 Å) and two longer (1.92 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one As atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-1181316
- 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; Fe3(AsO8)2; crystal structure
- OSTI Identifier:
- 1754220
- DOI:
- https://doi.org/10.17188/1754220
Citation Formats
Materials Data on Fe3(AsO8)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1754220.
Materials Data on Fe3(AsO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1754220
2020.
"Materials Data on Fe3(AsO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1754220. https://www.osti.gov/servlets/purl/1754220. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1754220,
title = {Materials Data on Fe3(AsO8)2 by Materials Project},
abstractNote = {Fe3(AsO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3(AsO8)2 sheets oriented in the (0, 1, 0) direction. 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 two equivalent AsO4 tetrahedra. There is four shorter (1.90 Å) and two longer (1.92 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent 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 single-bond geometry to one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.},
doi = {10.17188/1754220},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 04:00:00 UTC 2020},
month = {Sun May 03 04:00:00 UTC 2020}
}