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Title: Materials Data on HgC4Br3N by Materials Project

Abstract

Hg2C4NBr5C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two C4NBr clusters and two Hg2C4NBr5 ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.28 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.77 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each Hg2C4NBr5 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread ofmore » Hg–Br bond distances ranging from 2.46–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to one N3- and four Br1- atoms. The Hg–N bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.47–3.53 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–C bond length. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.76 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.32 Å. The C–N bond length is 1.19 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C1+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one C1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-1181795
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; HgC4Br3N; Br-C-Hg-N
OSTI Identifier:
1665750
DOI:
https://doi.org/10.17188/1665750

Citation Formats

The Materials Project. Materials Data on HgC4Br3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665750.
The Materials Project. Materials Data on HgC4Br3N by Materials Project. United States. doi:https://doi.org/10.17188/1665750
The Materials Project. 2020. "Materials Data on HgC4Br3N by Materials Project". United States. doi:https://doi.org/10.17188/1665750. https://www.osti.gov/servlets/purl/1665750. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1665750,
title = {Materials Data on HgC4Br3N by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2C4NBr5C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two C4NBr clusters and two Hg2C4NBr5 ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.28 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.77 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each Hg2C4NBr5 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.46–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to one N3- and four Br1- atoms. The Hg–N bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.47–3.53 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–C bond length. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.76 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.32 Å. The C–N bond length is 1.19 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C1+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one C1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms.},
doi = {10.17188/1665750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}