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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1214776
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; BH2S3N3F4; B-F-H-N-S
OSTI Identifier:
1741910
DOI:
https://doi.org/10.17188/1741910

Citation Formats

The Materials Project. Materials Data on BH2S3N3F4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741910.
The Materials Project. Materials Data on BH2S3N3F4 by Materials Project. United States. doi:https://doi.org/10.17188/1741910
The Materials Project. 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},
author = {The 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}
}