U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaPBrO8 by Materials Project
Abstract
CaPO8Br crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two CaPO8 sheets oriented in the (1, 0, 0) direction. In each CaPO8 sheet, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.
- Publication Date:
- Other Number(s):
- mp-1192222
- 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; Br-Ca-O-P; CaPBrO8; crystal structure
- OSTI Identifier:
- 1716492
- DOI:
- https://doi.org/10.17188/1716492
Citation Formats
Materials Data on CaPBrO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1716492.
Materials Data on CaPBrO8 by Materials Project. United States. doi:https://doi.org/10.17188/1716492
2020.
"Materials Data on CaPBrO8 by Materials Project". United States. doi:https://doi.org/10.17188/1716492. https://www.osti.gov/servlets/purl/1716492. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1716492,
title = {Materials Data on CaPBrO8 by Materials Project},
abstractNote = {CaPO8Br crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two CaPO8 sheets oriented in the (1, 0, 0) direction. In each CaPO8 sheet, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1716492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}