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Title: Materials Data on AsS7IF6 by Materials Project

Abstract

(S)6AsSIF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of thirty-six hydrogen sulfide molecules and one AsSIF6 ribbon oriented in the (0, 1, 0) direction. In the AsSIF6 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent S+0.29+ sites. In the first S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. In the second S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. In the third S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.35more » Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one S+0.29+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.95–3.90 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 3.07–3.66 Å. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one S+0.29+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.12–3.74 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two I1- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two I1- atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-637112
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; AsS7IF6; As-F-I-S
OSTI Identifier:
1279622
DOI:
10.17188/1279622

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AsS7IF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279622.
Persson, Kristin, & Project, Materials. Materials Data on AsS7IF6 by Materials Project. United States. doi:10.17188/1279622.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AsS7IF6 by Materials Project". United States. doi:10.17188/1279622. https://www.osti.gov/servlets/purl/1279622. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1279622,
title = {Materials Data on AsS7IF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(S)6AsSIF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of thirty-six hydrogen sulfide molecules and one AsSIF6 ribbon oriented in the (0, 1, 0) direction. In the AsSIF6 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent S+0.29+ sites. In the first S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. In the second S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. In the third S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.35 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one S+0.29+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.95–3.90 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 3.07–3.66 Å. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one S+0.29+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.12–3.74 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two I1- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two I1- atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1279622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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