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Title: Materials Data on CsPH3O3F by Materials Project

Abstract

CsPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CsPH3O3F sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Cs–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.30 Å. The H–F bond length is 1.07 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the secondmore » O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.33+ atom. F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one H+0.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-574928
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; CsPH3O3F; Cs-F-H-O-P
OSTI Identifier:
1268501
DOI:
10.17188/1268501

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsPH3O3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268501.
Persson, Kristin, & Project, Materials. Materials Data on CsPH3O3F by Materials Project. United States. doi:10.17188/1268501.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsPH3O3F by Materials Project". United States. doi:10.17188/1268501. https://www.osti.gov/servlets/purl/1268501. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268501,
title = {Materials Data on CsPH3O3F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CsPH3O3F sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Cs–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.30 Å. The H–F bond length is 1.07 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.33+ atom. F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one H+0.33+ atom.},
doi = {10.17188/1268501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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