U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsPPbSe4 by Materials Project
Abstract
CsPbPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. Pb2+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.06–3.74 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.21 Å) and three longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pb2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Pb2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Pb2+, and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-1193277
- 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; Cs-P-Pb-Se; CsPPbSe4; crystal structure
- OSTI Identifier:
- 1716880
- DOI:
- https://doi.org/10.17188/1716880
Citation Formats
Materials Data on CsPPbSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1716880.
Materials Data on CsPPbSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1716880
2020.
"Materials Data on CsPPbSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1716880. https://www.osti.gov/servlets/purl/1716880. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1716880,
title = {Materials Data on CsPPbSe4 by Materials Project},
abstractNote = {CsPbPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. Pb2+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.06–3.74 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.21 Å) and three longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pb2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Pb2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Pb2+, and one P5+ atom.},
doi = {10.17188/1716880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}