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Title: Materials Data on Hg2Pb(SI)2 by Materials Project

Abstract

Hg2Pb(SI)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent S2- and four I1- atoms to form a mixture of distorted corner, edge, and face-sharing HgS2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. There are two shorter (3.38 Å) and two longer (3.51 Å) Hg–I bond lengths. Pb2+ is bonded in a 7-coordinate geometry to four equivalent S2- and three I1- atoms. All Pb–S bond lengths are 3.05 Å. There are one shorter (3.30 Å) and two longer (3.56 Å) Pb–I bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and two equivalent Pb2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Hg2+ and one Pb2+ atom to form edge-sharing IHg4Pb square pyramids. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-557605
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hg2Pb(SI)2; Hg-I-Pb-S
OSTI Identifier:
1269920
DOI:
https://doi.org/10.17188/1269920

Citation Formats

The Materials Project. Materials Data on Hg2Pb(SI)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269920.
The Materials Project. Materials Data on Hg2Pb(SI)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269920
The Materials Project. 2020. "Materials Data on Hg2Pb(SI)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269920. https://www.osti.gov/servlets/purl/1269920. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1269920,
title = {Materials Data on Hg2Pb(SI)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2Pb(SI)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent S2- and four I1- atoms to form a mixture of distorted corner, edge, and face-sharing HgS2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. There are two shorter (3.38 Å) and two longer (3.51 Å) Hg–I bond lengths. Pb2+ is bonded in a 7-coordinate geometry to four equivalent S2- and three I1- atoms. All Pb–S bond lengths are 3.05 Å. There are one shorter (3.30 Å) and two longer (3.56 Å) Pb–I bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and two equivalent Pb2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Hg2+ and one Pb2+ atom to form edge-sharing IHg4Pb square pyramids. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.},
doi = {10.17188/1269920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}