U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2PO3F by Materials Project
Abstract
Cs2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.18 Å. There are one shorter (3.26 Å) and two longer (3.62 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.27–3.67 Å. The Cs–F bond length is 3.19 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-6557
- 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-F-O-P; Cs2PO3F; crystal structure
- OSTI Identifier:
- 1281320
- DOI:
- https://doi.org/10.17188/1281320
Citation Formats
Materials Data on Cs2PO3F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281320.
Materials Data on Cs2PO3F by Materials Project. United States. doi:https://doi.org/10.17188/1281320
2020.
"Materials Data on Cs2PO3F by Materials Project". United States. doi:https://doi.org/10.17188/1281320. https://www.osti.gov/servlets/purl/1281320. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1281320,
title = {Materials Data on Cs2PO3F by Materials Project},
abstractNote = {Cs2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.18 Å. There are one shorter (3.26 Å) and two longer (3.62 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.27–3.67 Å. The Cs–F bond length is 3.19 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.},
doi = {10.17188/1281320},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}