U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCuPClO4 by Materials Project
Abstract
BaCuPO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.27 Å. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. The Cu–Cl bond length is 2.84 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom.more »
- Publication Date:
- Other Number(s):
- mp-556604
- 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; Ba-Cl-Cu-O-P; BaCuPClO4; crystal structure
- OSTI Identifier:
- 1269445
- DOI:
- https://doi.org/10.17188/1269445
Citation Formats
Materials Data on BaCuPClO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269445.
Materials Data on BaCuPClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1269445
2020.
"Materials Data on BaCuPClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1269445. https://www.osti.gov/servlets/purl/1269445. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1269445,
title = {Materials Data on BaCuPClO4 by Materials Project},
abstractNote = {BaCuPO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.27 Å. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. The Cu–Cl bond length is 2.84 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Cu2+ atom.},
doi = {10.17188/1269445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}