U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BH2S3N3F4 by Materials Project
Abstract
BF4H2(NS)3 is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two BF4 clusters and two H2(NS)3 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In each H2(NS)3 cluster, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.60 Å. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bondmore »
- Publication Date:
- Other Number(s):
- mp-1214776
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-F-H-N-S; BH2S3N3F4; crystal structure
- OSTI Identifier:
- 1741910
- DOI:
- https://doi.org/10.17188/1741910
Citation Formats
Materials Data on BH2S3N3F4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1741910.
Materials Data on BH2S3N3F4 by Materials Project. United States. doi:https://doi.org/10.17188/1741910
2020.
"Materials Data on BH2S3N3F4 by Materials Project". United States. doi:https://doi.org/10.17188/1741910. https://www.osti.gov/servlets/purl/1741910. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741910,
title = {Materials Data on BH2S3N3F4 by Materials Project},
abstractNote = {BF4H2(NS)3 is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two BF4 clusters and two H2(NS)3 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In each H2(NS)3 cluster, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.60 Å. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bond length. In the third N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N+1.67+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two N+1.67+ atoms.},
doi = {10.17188/1741910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}