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Title: Materials Data on CsHIF7 by Materials Project

Abstract

CsHIF7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and ten F1- atoms. The Cs–H bond length is 3.07 Å. There are a spread of Cs–F bond distances ranging from 2.99–3.35 Å. H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. I5+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of I–F bond distances ranging from 1.90–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and two equivalent I5+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+more » and one I5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699173
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; CsHIF7; Cs-F-H-I
OSTI Identifier:
1285458
DOI:
10.17188/1285458

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsHIF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285458.
Persson, Kristin, & Project, Materials. Materials Data on CsHIF7 by Materials Project. United States. doi:10.17188/1285458.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsHIF7 by Materials Project". United States. doi:10.17188/1285458. https://www.osti.gov/servlets/purl/1285458. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285458,
title = {Materials Data on CsHIF7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsHIF7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and ten F1- atoms. The Cs–H bond length is 3.07 Å. There are a spread of Cs–F bond distances ranging from 2.99–3.35 Å. H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. I5+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of I–F bond distances ranging from 1.90–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and two equivalent I5+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom.},
doi = {10.17188/1285458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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