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Title: Materials Data on AsC3S3NF10 by Materials Project

Abstract

CAsNS3F6(CF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight difluoromethane molecules and two CAsNS3F6 ribbons oriented in the (0, 1, 0) direction. In each CAsNS3F6 ribbon, C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.75 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. N1- is bonded in a distorted 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 single-bond geometry to one N1- and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two S2- and three F1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–F bond distances ranging from 2.68–3.28 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. There aremore » 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 distorted 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+ atom. 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 single-bond geometry to one As5+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1214763
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; AsC3S3NF10; As-C-F-N-S
OSTI Identifier:
1743908
DOI:
https://doi.org/10.17188/1743908

Citation Formats

The Materials Project. Materials Data on AsC3S3NF10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743908.
The Materials Project. Materials Data on AsC3S3NF10 by Materials Project. United States. doi:https://doi.org/10.17188/1743908
The Materials Project. 2020. "Materials Data on AsC3S3NF10 by Materials Project". United States. doi:https://doi.org/10.17188/1743908. https://www.osti.gov/servlets/purl/1743908. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1743908,
title = {Materials Data on AsC3S3NF10 by Materials Project},
author = {The Materials Project},
abstractNote = {CAsNS3F6(CF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight difluoromethane molecules and two CAsNS3F6 ribbons oriented in the (0, 1, 0) direction. In each CAsNS3F6 ribbon, C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.75 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. N1- is bonded in a distorted 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 single-bond geometry to one N1- and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two S2- and three F1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–F bond distances ranging from 2.68–3.28 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ 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+ atom. In the second F1- site, F1- is bonded in a distorted 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+ atom. 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 single-bond geometry to one As5+ and one S2- atom.},
doi = {10.17188/1743908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}