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

Title: Materials Data on KHgSbS3 by Materials Project

Abstract

KHgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of K–S bond distances ranging from 3.16–3.47 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.76 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.85 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.48 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent K1+, one Hg2+, and one Sb3+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Hg2+, and one Sb3+ atom to form a mixture of distorted edge andmore » corner-sharing SK3HgSb trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two Hg2+, and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6678
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; KHgSbS3; Hg-K-S-Sb
OSTI Identifier:
1281553
DOI:
10.17188/1281553

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KHgSbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281553.
Persson, Kristin, & Project, Materials. Materials Data on KHgSbS3 by Materials Project. United States. doi:10.17188/1281553.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KHgSbS3 by Materials Project". United States. doi:10.17188/1281553. https://www.osti.gov/servlets/purl/1281553. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1281553,
title = {Materials Data on KHgSbS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KHgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of K–S bond distances ranging from 3.16–3.47 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.76 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.85 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.48 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent K1+, one Hg2+, and one Sb3+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Hg2+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK3HgSb trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two Hg2+, and one Sb3+ atom.},
doi = {10.17188/1281553},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: