U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAsO5 by Materials Project
Abstract
CaAsO5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one As and one O atom. The O–O bond length is 1.67 Å. In the fourth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one As atom.
- Publication Date:
- Other Number(s):
- mp-1198781
- 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-Ca-O; CaAsO5; crystal structure
- OSTI Identifier:
- 1742157
- DOI:
- https://doi.org/10.17188/1742157
Citation Formats
Materials Data on CaAsO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1742157.
Materials Data on CaAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1742157
2020.
"Materials Data on CaAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1742157. https://www.osti.gov/servlets/purl/1742157. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1742157,
title = {Materials Data on CaAsO5 by Materials Project},
abstractNote = {CaAsO5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one As and one O atom. The O–O bond length is 1.67 Å. In the fourth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one As atom.},
doi = {10.17188/1742157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}