U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsBePO4 by Materials Project
Abstract
CsBePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.34 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Be2+, and one P5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-15395
- 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; CsBePO4; Be-Cs-O-P
- OSTI Identifier:
- 1191153
- DOI:
- https://doi.org/10.17188/1191153
Citation Formats
The Materials Project. Materials Data on CsBePO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191153.
The Materials Project. Materials Data on CsBePO4 by Materials Project. United States. doi:https://doi.org/10.17188/1191153
The Materials Project. 2020.
"Materials Data on CsBePO4 by Materials Project". United States. doi:https://doi.org/10.17188/1191153. https://www.osti.gov/servlets/purl/1191153. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1191153,
title = {Materials Data on CsBePO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsBePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.34 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Be2+, and one P5+ atom.},
doi = {10.17188/1191153},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}