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Title: Materials Data on Hg4HN3O10 by Materials Project

Abstract

HgNO3Hg3N2HO7 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of eight nitrooxymercury molecules and four Hg3N2HO7 ribbons oriented in the (1, 0, 0) direction. In each Hg3N2HO7 ribbon, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å.more » There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one N+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one N+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom.« less

Publication Date:
Other Number(s):
mp-722980
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; Hg4HN3O10; H-Hg-N-O
OSTI Identifier:
1287539
DOI:
https://doi.org/10.17188/1287539

Citation Formats

The Materials Project. Materials Data on Hg4HN3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287539.
The Materials Project. Materials Data on Hg4HN3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1287539
The Materials Project. 2020. "Materials Data on Hg4HN3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1287539. https://www.osti.gov/servlets/purl/1287539. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287539,
title = {Materials Data on Hg4HN3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {HgNO3Hg3N2HO7 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of eight nitrooxymercury molecules and four Hg3N2HO7 ribbons oriented in the (1, 0, 0) direction. In each Hg3N2HO7 ribbon, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one N+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one N+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom.},
doi = {10.17188/1287539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}