Materials Data on CaCuAsO5 by Materials Project
Abstract
CaCuAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.88 Å. Cu3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.52 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.70 Å) and one longer (1.83 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Cu3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197546
- 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; CaCuAsO5; As-Ca-Cu-O
- OSTI Identifier:
- 1652365
- DOI:
- https://doi.org/10.17188/1652365
Citation Formats
The Materials Project. Materials Data on CaCuAsO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652365.
The Materials Project. Materials Data on CaCuAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1652365
The Materials Project. 2020.
"Materials Data on CaCuAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1652365. https://www.osti.gov/servlets/purl/1652365. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652365,
title = {Materials Data on CaCuAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCuAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.88 Å. Cu3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.52 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.70 Å) and one longer (1.83 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Cu3+ atoms.},
doi = {10.17188/1652365},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}