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Title: Materials Data on HgB(CN)4 by Materials Project

Abstract

BHg(CN)3CN crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight boron molecules, eight hydrogen cyanide molecules, and eight Hg(CN)3 clusters. In each Hg(CN)3 cluster, Hg1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Hg–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Hg1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Hg1+ and one C2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669526
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; HgB(CN)4; B-C-Hg-N
OSTI Identifier:
1281653
DOI:
10.17188/1281653

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HgB(CN)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281653.
Persson, Kristin, & Project, Materials. Materials Data on HgB(CN)4 by Materials Project. United States. doi:10.17188/1281653.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HgB(CN)4 by Materials Project". United States. doi:10.17188/1281653. https://www.osti.gov/servlets/purl/1281653. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281653,
title = {Materials Data on HgB(CN)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BHg(CN)3CN crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight boron molecules, eight hydrogen cyanide molecules, and eight Hg(CN)3 clusters. In each Hg(CN)3 cluster, Hg1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Hg–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Hg1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Hg1+ and one C2+ atom.},
doi = {10.17188/1281653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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