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Title: Materials Data on AsC2S3NF8 by Materials Project

Abstract

CAsNS3F6CF2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two difluoromethane molecules and one CAsNS3F6 ribbon oriented in the (0, 1, 0) direction. In the CAsNS3F6 ribbon, C4+ is bonded in a distorted bent 120 degrees geometry to one N1+ and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.76 Å. 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. N1+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two S2- and six F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.05–3.34 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one S2- atom. Theremore » are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent S2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- 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 distorted single-bond geometry to one As5+ and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214666
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; AsC2S3NF8; As-C-F-N-S
OSTI Identifier:
1687623
DOI:
https://doi.org/10.17188/1687623

Citation Formats

The Materials Project. Materials Data on AsC2S3NF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687623.
The Materials Project. Materials Data on AsC2S3NF8 by Materials Project. United States. doi:https://doi.org/10.17188/1687623
The Materials Project. 2020. "Materials Data on AsC2S3NF8 by Materials Project". United States. doi:https://doi.org/10.17188/1687623. https://www.osti.gov/servlets/purl/1687623. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1687623,
title = {Materials Data on AsC2S3NF8 by Materials Project},
author = {The Materials Project},
abstractNote = {CAsNS3F6CF2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two difluoromethane molecules and one CAsNS3F6 ribbon oriented in the (0, 1, 0) direction. In the CAsNS3F6 ribbon, C4+ is bonded in a distorted bent 120 degrees geometry to one N1+ and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.76 Å. 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. N1+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two S2- and six F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.05–3.34 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent S2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- 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 distorted single-bond geometry to one As5+ and one S2- atom.},
doi = {10.17188/1687623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}