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Title: Materials Data on CsPH3O4F by Materials Project

Abstract

CsPH3O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+, five O2-, and three equivalent F1- atoms. The Cs–H bond length is 3.25 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.46 Å. There are a spread of Cs–F bond distances ranging from 3.06–3.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one Cs1+, one O2-, and one F1- atom. The H–O bond length is 1.32 Å. The H–F bond length is 1.06 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, one P5+, and two H1+ atoms. F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542541
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; CsPH3O4F; Cs-F-H-O-P
OSTI Identifier:
1266570
DOI:
10.17188/1266570

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsPH3O4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266570.
Persson, Kristin, & Project, Materials. Materials Data on CsPH3O4F by Materials Project. United States. doi:10.17188/1266570.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsPH3O4F by Materials Project". United States. doi:10.17188/1266570. https://www.osti.gov/servlets/purl/1266570. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1266570,
title = {Materials Data on CsPH3O4F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsPH3O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+, five O2-, and three equivalent F1- atoms. The Cs–H bond length is 3.25 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.46 Å. There are a spread of Cs–F bond distances ranging from 3.06–3.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one Cs1+, one O2-, and one F1- atom. The H–O bond length is 1.32 Å. The H–F bond length is 1.06 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, one P5+, and two H1+ atoms. F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one H1+ atom.},
doi = {10.17188/1266570},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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