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Title: Materials Data on BeH6(NF)2 by Materials Project

Abstract

BeH6(NF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeH6(NF)2 clusters. Be2+ is bonded in a tetrahedral geometry to two N3- and two F1- atoms. There is one shorter (1.75 Å) and one longer (1.76 Å) Be–N bond length. There is one shorter (1.54 Å) and one longer (1.56 Å) Be–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ ismore » bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.« less

Publication Date:
Other Number(s):
mp-1200927
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; BeH6(NF)2; Be-F-H-N
OSTI Identifier:
1726926
DOI:
https://doi.org/10.17188/1726926

Citation Formats

The Materials Project. Materials Data on BeH6(NF)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1726926.
The Materials Project. Materials Data on BeH6(NF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1726926
The Materials Project. 2019. "Materials Data on BeH6(NF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1726926. https://www.osti.gov/servlets/purl/1726926. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1726926,
title = {Materials Data on BeH6(NF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BeH6(NF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeH6(NF)2 clusters. Be2+ is bonded in a tetrahedral geometry to two N3- and two F1- atoms. There is one shorter (1.75 Å) and one longer (1.76 Å) Be–N bond length. There is one shorter (1.54 Å) and one longer (1.56 Å) Be–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.},
doi = {10.17188/1726926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}