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Title: Materials Data on HgTe3H12C4N by Materials Project

Abstract

HgTe3N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and two HgTe3 clusters. In each HgTe3 cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–3.04 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.80–3.03 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in an L-shaped geometry to two Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te2- atom. The Te–Te bond length is 2.80 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te2- atom. The Te–Te bond length is 2.79 Å. In the fifth Te2-more » site, Te2- is bonded in a distorted water-like geometry to two Te2- atoms. The Te–Te bond length is 2.78 Å. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to one Hg2+ and one Te2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698518
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; HgTe3H12C4N; C-H-Hg-N-Te
OSTI Identifier:
1285365
DOI:
10.17188/1285365

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HgTe3H12C4N by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1285365.
Persson, Kristin, & Project, Materials. Materials Data on HgTe3H12C4N by Materials Project. United States. doi:10.17188/1285365.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on HgTe3H12C4N by Materials Project". United States. doi:10.17188/1285365. https://www.osti.gov/servlets/purl/1285365. Pub date:Fri Sep 26 00:00:00 EDT 2014
@article{osti_1285365,
title = {Materials Data on HgTe3H12C4N by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HgTe3N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and two HgTe3 clusters. In each HgTe3 cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–3.04 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.80–3.03 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in an L-shaped geometry to two Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te2- atom. The Te–Te bond length is 2.80 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te2- atom. The Te–Te bond length is 2.79 Å. In the fifth Te2- site, Te2- is bonded in a distorted water-like geometry to two Te2- atoms. The Te–Te bond length is 2.78 Å. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to one Hg2+ and one Te2- atom.},
doi = {10.17188/1285365},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}

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