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Title: Materials Data on Hg3Sb3H6C2Se8N by Materials Project

Abstract

Hg3Sb3Se8N(CH3)2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional and consists of four dimethylamine molecules and one Hg3Sb3Se8 framework. In the Hg3Sb3Se8 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.74 Å) Hg–Se bond lengths. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–2.65 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a distorted T-shaped geometry to three Se2- atoms. All Sb–Se bond lengths are 2.62 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Sb+0.33- atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb+0.33- atom.more » In the third Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sb+0.33- atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb+0.33- atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg2+ and one Sb+0.33- atom.« less

Publication Date:
Other Number(s):
mp-1224700
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; Hg3Sb3H6C2Se8N; C-H-Hg-N-Sb-Se
OSTI Identifier:
1655351
DOI:
https://doi.org/10.17188/1655351

Citation Formats

The Materials Project. Materials Data on Hg3Sb3H6C2Se8N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655351.
The Materials Project. Materials Data on Hg3Sb3H6C2Se8N by Materials Project. United States. doi:https://doi.org/10.17188/1655351
The Materials Project. 2019. "Materials Data on Hg3Sb3H6C2Se8N by Materials Project". United States. doi:https://doi.org/10.17188/1655351. https://www.osti.gov/servlets/purl/1655351. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1655351,
title = {Materials Data on Hg3Sb3H6C2Se8N by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3Sb3Se8N(CH3)2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional and consists of four dimethylamine molecules and one Hg3Sb3Se8 framework. In the Hg3Sb3Se8 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.74 Å) Hg–Se bond lengths. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–2.65 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a distorted T-shaped geometry to three Se2- atoms. All Sb–Se bond lengths are 2.62 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Sb+0.33- atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb+0.33- atom. In the third Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sb+0.33- atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb+0.33- atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg2+ and one Sb+0.33- atom.},
doi = {10.17188/1655351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}