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Title: Materials Data on CsH2F3 by Materials Project

Abstract

CsH2F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight F1- atoms. There are one shorter (3.13 Å) and one longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.01–3.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.04 Å) and one longer (1.30 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.34 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.03 Å) and one longer (1.30 Å) H–F bond length. In the fourth H1+ site, H1+ ismore » bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.33 Å) H–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196282
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsH2F3; Cs-F-H
OSTI Identifier:
1734319
DOI:
https://doi.org/10.17188/1734319

Citation Formats

The Materials Project. Materials Data on CsH2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734319.
The Materials Project. Materials Data on CsH2F3 by Materials Project. United States. doi:https://doi.org/10.17188/1734319
The Materials Project. 2020. "Materials Data on CsH2F3 by Materials Project". United States. doi:https://doi.org/10.17188/1734319. https://www.osti.gov/servlets/purl/1734319. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1734319,
title = {Materials Data on CsH2F3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsH2F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight F1- atoms. There are one shorter (3.13 Å) and one longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.01–3.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.04 Å) and one longer (1.30 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.34 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.03 Å) and one longer (1.30 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.33 Å) H–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two H1+ atoms.},
doi = {10.17188/1734319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}