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Title: Materials Data on TlCdS2 by Materials Project

Abstract

CdTlS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S+1.50- atoms to form distorted CdS6 pentagonal pyramids that share corners with six equivalent TlS6 pentagonal pyramids, edges with six equivalent CdS6 pentagonal pyramids, and edges with six equivalent TlS6 pentagonal pyramids. All Cd–S bond lengths are 2.77 Å. Tl1+ is bonded to six equivalent S+1.50- atoms to form distorted TlS6 pentagonal pyramids that share corners with six equivalent CdS6 pentagonal pyramids, edges with six equivalent CdS6 pentagonal pyramids, and edges with six equivalent TlS6 pentagonal pyramids. All Tl–S bond lengths are 2.95 Å. S+1.50- is bonded to three equivalent Cd2+ and three equivalent Tl1+ atoms to form a mixture of edge, corner, and face-sharing STl3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 45–48°.

Authors:
Publication Date:
Other Number(s):
mp-998928
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; TlCdS2; Cd-S-Tl
OSTI Identifier:
1317429
DOI:
https://doi.org/10.17188/1317429

Citation Formats

The Materials Project. Materials Data on TlCdS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317429.
The Materials Project. Materials Data on TlCdS2 by Materials Project. United States. doi:https://doi.org/10.17188/1317429
The Materials Project. 2020. "Materials Data on TlCdS2 by Materials Project". United States. doi:https://doi.org/10.17188/1317429. https://www.osti.gov/servlets/purl/1317429. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1317429,
title = {Materials Data on TlCdS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdTlS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S+1.50- atoms to form distorted CdS6 pentagonal pyramids that share corners with six equivalent TlS6 pentagonal pyramids, edges with six equivalent CdS6 pentagonal pyramids, and edges with six equivalent TlS6 pentagonal pyramids. All Cd–S bond lengths are 2.77 Å. Tl1+ is bonded to six equivalent S+1.50- atoms to form distorted TlS6 pentagonal pyramids that share corners with six equivalent CdS6 pentagonal pyramids, edges with six equivalent CdS6 pentagonal pyramids, and edges with six equivalent TlS6 pentagonal pyramids. All Tl–S bond lengths are 2.95 Å. S+1.50- is bonded to three equivalent Cd2+ and three equivalent Tl1+ atoms to form a mixture of edge, corner, and face-sharing STl3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 45–48°.},
doi = {10.17188/1317429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}