skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Hg3AsSe4Br by Materials Project

Abstract

Hg3AsSe4Br crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsSe4Br sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to three Se2- and one Br1- atom to form a mixture of edge and corner-sharing HgSe3Br trigonal pyramids. There are one shorter (2.62 Å) and two longer (2.70 Å) Hg–Se bond lengths. The Hg–Br bond length is 3.05 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.

Publication Date:
Other Number(s):
mp-567949
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; Hg3AsSe4Br; As-Br-Hg-Se
OSTI Identifier:
1274143
DOI:
https://doi.org/10.17188/1274143

Citation Formats

The Materials Project. Materials Data on Hg3AsSe4Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274143.
The Materials Project. Materials Data on Hg3AsSe4Br by Materials Project. United States. doi:https://doi.org/10.17188/1274143
The Materials Project. 2020. "Materials Data on Hg3AsSe4Br by Materials Project". United States. doi:https://doi.org/10.17188/1274143. https://www.osti.gov/servlets/purl/1274143. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1274143,
title = {Materials Data on Hg3AsSe4Br by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3AsSe4Br crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsSe4Br sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to three Se2- and one Br1- atom to form a mixture of edge and corner-sharing HgSe3Br trigonal pyramids. There are one shorter (2.62 Å) and two longer (2.70 Å) Hg–Se bond lengths. The Hg–Br bond length is 3.05 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.},
doi = {10.17188/1274143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}