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Title: Materials Data on CsP(OF)2 by Materials Project

Abstract

CsP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.40 Å. There are one shorter (3.36 Å) and one longer (3.54 Å) Cs–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.48 Å. There is one shorter (1.60 Å) and one longer (1.61 Å) P–F bond length. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-1193041
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsP(OF)2; Cs-F-O-P
OSTI Identifier:
1663682
DOI:
https://doi.org/10.17188/1663682

Citation Formats

The Materials Project. Materials Data on CsP(OF)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663682.
The Materials Project. Materials Data on CsP(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663682
The Materials Project. 2019. "Materials Data on CsP(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663682. https://www.osti.gov/servlets/purl/1663682. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1663682,
title = {Materials Data on CsP(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.40 Å. There are one shorter (3.36 Å) and one longer (3.54 Å) Cs–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.48 Å. There is one shorter (1.60 Å) and one longer (1.61 Å) P–F bond length. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom.},
doi = {10.17188/1663682},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}