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

Title: Materials Data on NdTlS2 by Materials Project

Abstract

NdTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.86 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.28 Å. S2- is bonded to three equivalent Nd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SNd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3664
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; NdTlS2; Nd-S-Tl
OSTI Identifier:
1207208
DOI:
10.17188/1207208

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NdTlS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207208.
Persson, Kristin, & Project, Materials. Materials Data on NdTlS2 by Materials Project. United States. doi:10.17188/1207208.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NdTlS2 by Materials Project". United States. doi:10.17188/1207208. https://www.osti.gov/servlets/purl/1207208. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207208,
title = {Materials Data on NdTlS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NdTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.86 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.28 Å. S2- is bonded to three equivalent Nd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SNd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1207208},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: