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Title: Materials Data on NaTiS2 by Materials Project

Abstract

NaTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with nine equivalent TiS6 octahedra, edges with three equivalent TiS6 octahedra, edges with six equivalent NaS6 pentagonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are three shorter (2.82 Å) and three longer (2.89 Å) Na–S bond lengths. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with nine equivalent NaS6 pentagonal pyramids, edges with six equivalent TiS6 octahedra, edges with three equivalent NaS6 pentagonal pyramids, and a faceface with one NaS6 pentagonal pyramid. All Ti–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Ti3+ atoms to form edge-sharing SNa3Ti3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Ti3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754850
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; NaTiS2; Na-S-Ti
OSTI Identifier:
1289604
DOI:
https://doi.org/10.17188/1289604

Citation Formats

The Materials Project. Materials Data on NaTiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289604.
The Materials Project. Materials Data on NaTiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1289604
The Materials Project. 2020. "Materials Data on NaTiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1289604. https://www.osti.gov/servlets/purl/1289604. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289604,
title = {Materials Data on NaTiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with nine equivalent TiS6 octahedra, edges with three equivalent TiS6 octahedra, edges with six equivalent NaS6 pentagonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are three shorter (2.82 Å) and three longer (2.89 Å) Na–S bond lengths. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with nine equivalent NaS6 pentagonal pyramids, edges with six equivalent TiS6 octahedra, edges with three equivalent NaS6 pentagonal pyramids, and a faceface with one NaS6 pentagonal pyramid. All Ti–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Ti3+ atoms to form edge-sharing SNa3Ti3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Ti3+ atoms.},
doi = {10.17188/1289604},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}