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Title: Materials Data on ZnB2(NF2)4 by Materials Project

Abstract

ZnBN4F5BF3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four boron trifluoride molecules and four ZnBN4F5 clusters. In each ZnBN4F5 cluster, Zn2+ is bonded in a tetrahedral geometry to four N atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.14 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.45 Å. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to one Zn2+ and one F1- atom. The N–F bond length is 2.43 Å. In the second N site, N is bonded in a bent 150 degrees geometry to one Zn2+ and one F1- atom. The N–F bond length is 1.31 Å. In the third N site, N is bonded in a single-bond geometry to one Zn2+ atom. 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 tomore » one N atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one N atom.« less

Publication Date:
Other Number(s):
mp-1178730
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; ZnB2(NF2)4; B-F-N-Zn
OSTI Identifier:
1713696
DOI:
https://doi.org/10.17188/1713696

Citation Formats

The Materials Project. Materials Data on ZnB2(NF2)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1713696.
The Materials Project. Materials Data on ZnB2(NF2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1713696
The Materials Project. 2019. "Materials Data on ZnB2(NF2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1713696. https://www.osti.gov/servlets/purl/1713696. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1713696,
title = {Materials Data on ZnB2(NF2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnBN4F5BF3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four boron trifluoride molecules and four ZnBN4F5 clusters. In each ZnBN4F5 cluster, Zn2+ is bonded in a tetrahedral geometry to four N atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.14 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.45 Å. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to one Zn2+ and one F1- atom. The N–F bond length is 2.43 Å. In the second N site, N is bonded in a bent 150 degrees geometry to one Zn2+ and one F1- atom. The N–F bond length is 1.31 Å. In the third N site, N is bonded in a single-bond geometry to one Zn2+ atom. 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 N atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one N atom.},
doi = {10.17188/1713696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}