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Title: Materials Data on AsSClOF8 by Materials Project

Abstract

AsSOClF8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsSOClF8 clusters. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a 2-coordinate geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.49 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometrymore » to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-41092
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; AsSClOF8; As-Cl-F-O-S
OSTI Identifier:
1207860
DOI:
10.17188/1207860

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AsSClOF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207860.
Persson, Kristin, & Project, Materials. Materials Data on AsSClOF8 by Materials Project. United States. doi:10.17188/1207860.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AsSClOF8 by Materials Project". United States. doi:10.17188/1207860. https://www.osti.gov/servlets/purl/1207860. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207860,
title = {Materials Data on AsSClOF8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AsSOClF8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsSOClF8 clusters. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a 2-coordinate geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.49 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ 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+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom.},
doi = {10.17188/1207860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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