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Title: Materials Data on CoAs2S6(NF3)6 by Materials Project

Abstract

Co(AsF6)2(NSF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt molecules, four AsF6 clusters, and twelve NSF 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 NSF cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one F1- atom. The S–F bond length ismore » 1.68 Å. F1- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203902
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; CoAs2S6(NF3)6; As-Co-F-N-S
OSTI Identifier:
1758343
DOI:
https://doi.org/10.17188/1758343

Citation Formats

The Materials Project. Materials Data on CoAs2S6(NF3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758343.
The Materials Project. Materials Data on CoAs2S6(NF3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1758343
The Materials Project. 2020. "Materials Data on CoAs2S6(NF3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1758343. https://www.osti.gov/servlets/purl/1758343. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758343,
title = {Materials Data on CoAs2S6(NF3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Co(AsF6)2(NSF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt molecules, four AsF6 clusters, and twelve NSF 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 NSF cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one F1- atom. The S–F bond length is 1.68 Å. F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1758343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}