U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on As2O5 by Materials Project
Abstract
As2O5 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent As5+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-555434
- 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; As2O5; As-O
- OSTI Identifier:
- 1268801
- DOI:
- https://doi.org/10.17188/1268801
Citation Formats
The Materials Project. Materials Data on As2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268801.
The Materials Project. Materials Data on As2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1268801
The Materials Project. 2020.
"Materials Data on As2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1268801. https://www.osti.gov/servlets/purl/1268801. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1268801,
title = {Materials Data on As2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {As2O5 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent As5+ atoms.},
doi = {10.17188/1268801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}