DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on AsC3S3NF11 by Materials Project

Abstract

CAsNS3F6CF2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four difluoromethane molecules; four fluoroform molecules; and one CAsNS3F6 sheet oriented in the (0, 0, 1) direction. In the CAsNS3F6 sheet, C4+ is bonded in a distorted bent 120 degrees geometry to one N3+ and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.76 Å. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. N3+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 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 7-coordinate geometry to two S2- and five F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.00–3.52 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ andmore » one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and two equivalent S2- atoms.« less

Publication Date:
Other Number(s):
mp-1204430
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; AsC3S3NF11; As-C-F-N-S
OSTI Identifier:
1751080
DOI:
https://doi.org/10.17188/1751080

Citation Formats

The Materials Project. Materials Data on AsC3S3NF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751080.
The Materials Project. Materials Data on AsC3S3NF11 by Materials Project. United States. doi:https://doi.org/10.17188/1751080
The Materials Project. 2020. "Materials Data on AsC3S3NF11 by Materials Project". United States. doi:https://doi.org/10.17188/1751080. https://www.osti.gov/servlets/purl/1751080. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751080,
title = {Materials Data on AsC3S3NF11 by Materials Project},
author = {The Materials Project},
abstractNote = {CAsNS3F6CF2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four difluoromethane molecules; four fluoroform molecules; and one CAsNS3F6 sheet oriented in the (0, 0, 1) direction. In the CAsNS3F6 sheet, C4+ is bonded in a distorted bent 120 degrees geometry to one N3+ and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.76 Å. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. N3+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 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 7-coordinate geometry to two S2- and five F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.00–3.52 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ 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 As2+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and two equivalent S2- atoms.},
doi = {10.17188/1751080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}