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Title: Materials Data on AsS(ClF2)3 by Materials Project

Abstract

AsF6SCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four SCl3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are six 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+ atom. 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+ 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 each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) S–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distortedmore » single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one S4+ atom.« less

Publication Date:
Other Number(s):
mp-556705
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; AsS(ClF2)3; As-Cl-F-S
OSTI Identifier:
1269490
DOI:
https://doi.org/10.17188/1269490

Citation Formats

The Materials Project. Materials Data on AsS(ClF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269490.
The Materials Project. Materials Data on AsS(ClF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1269490
The Materials Project. 2020. "Materials Data on AsS(ClF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1269490. https://www.osti.gov/servlets/purl/1269490. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269490,
title = {Materials Data on AsS(ClF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {AsF6SCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four SCl3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are six 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+ atom. 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+ 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 each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) S–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one S4+ atom.},
doi = {10.17188/1269490},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}