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

Title: Materials Data on TlInHgS3 by Materials Project

Abstract

HgTlInS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent InS6 octahedra, edges with two equivalent HgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Hg–S bond distances ranging from 2.40–3.30 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.39–3.47 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.47 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent HgS6 octahedra, edges with three equivalent HgS6 octahedra, and edges with four equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of In–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to twomore » equivalent Hg2+, three equivalent Tl1+, and one In3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Hg2+, two equivalent Tl1+, and two equivalent In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Hg2+, one Tl1+, and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn3Hg2 octahedra. The corner-sharing octahedral tilt angles are 1°.« less

Publication Date:
Other Number(s):
mp-1190524
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; TlInHgS3; Hg-In-S-Tl
OSTI Identifier:
1652319
DOI:
https://doi.org/10.17188/1652319

Citation Formats

The Materials Project. Materials Data on TlInHgS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652319.
The Materials Project. Materials Data on TlInHgS3 by Materials Project. United States. doi:https://doi.org/10.17188/1652319
The Materials Project. 2020. "Materials Data on TlInHgS3 by Materials Project". United States. doi:https://doi.org/10.17188/1652319. https://www.osti.gov/servlets/purl/1652319. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652319,
title = {Materials Data on TlInHgS3 by Materials Project},
author = {The Materials Project},
abstractNote = {HgTlInS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent InS6 octahedra, edges with two equivalent HgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Hg–S bond distances ranging from 2.40–3.30 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.39–3.47 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.47 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent HgS6 octahedra, edges with three equivalent HgS6 octahedra, and edges with four equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of In–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, three equivalent Tl1+, and one In3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Hg2+, two equivalent Tl1+, and two equivalent In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Hg2+, one Tl1+, and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn3Hg2 octahedra. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1652319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}