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

Title: Materials Data on BS2N2OF7 by Materials Project

Abstract

BF3NSF2NS(O)F2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two boron trifluoride molecules and two NSF2NS(O)F2 clusters. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.42 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.53 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two equivalent F1- atoms to form distorted corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.55 Å. In the second S2- site, S2- is bonded to two N5+ and two equivalent F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1-more » is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-556762
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; BS2N2OF7; B-F-N-O-S
OSTI Identifier:
1269524
DOI:
https://doi.org/10.17188/1269524

Citation Formats

The Materials Project. Materials Data on BS2N2OF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269524.
The Materials Project. Materials Data on BS2N2OF7 by Materials Project. United States. doi:https://doi.org/10.17188/1269524
The Materials Project. 2020. "Materials Data on BS2N2OF7 by Materials Project". United States. doi:https://doi.org/10.17188/1269524. https://www.osti.gov/servlets/purl/1269524. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269524,
title = {Materials Data on BS2N2OF7 by Materials Project},
author = {The Materials Project},
abstractNote = {BF3NSF2NS(O)F2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two boron trifluoride molecules and two NSF2NS(O)F2 clusters. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.42 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.53 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two equivalent F1- atoms to form distorted corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.55 Å. In the second S2- site, S2- is bonded to two N5+ and two equivalent F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1269524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}