U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrAsO5 by Materials Project
Abstract
CrAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cr5+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra and corners with two equivalent CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.57–2.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.63–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one As5+ atom.
- Publication Date:
- Other Number(s):
- mvc-5643
- 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-Cr-O; CrAsO5; crystal structure
- OSTI Identifier:
- 1321470
- DOI:
- https://doi.org/10.17188/1321470
Citation Formats
Materials Data on CrAsO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321470.
Materials Data on CrAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321470
2020.
"Materials Data on CrAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321470. https://www.osti.gov/servlets/purl/1321470. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1321470,
title = {Materials Data on CrAsO5 by Materials Project},
abstractNote = {CrAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cr5+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra and corners with two equivalent CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.57–2.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.63–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one As5+ atom.},
doi = {10.17188/1321470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}