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

Title: Materials Data on Na3(TiS2)10 by Materials Project

Abstract

Na3(TiS2)10 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Na3(TiS2)10 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–2.97 Å. There are six inequivalent Ti+3.70+ sites. In the first Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the second Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the third Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.47 Å. In the fourth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are amore » spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the fifth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the sixth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 square pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.70+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the sixth S2- site, S2- is bonded to two Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the eighth S2- site, S2- is bonded to two equivalent Na1+ and three Ti+3.70+ atoms to form a mixture of distorted edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the ninth S2- site, S2- is bonded to two Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.70+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms.« less

Publication Date:
Other Number(s):
mp-675056
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; Na3(TiS2)10; Na-S-Ti
OSTI Identifier:
1282566
DOI:
https://doi.org/10.17188/1282566

Citation Formats

The Materials Project. Materials Data on Na3(TiS2)10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282566.
The Materials Project. Materials Data on Na3(TiS2)10 by Materials Project. United States. doi:https://doi.org/10.17188/1282566
The Materials Project. 2020. "Materials Data on Na3(TiS2)10 by Materials Project". United States. doi:https://doi.org/10.17188/1282566. https://www.osti.gov/servlets/purl/1282566. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1282566,
title = {Materials Data on Na3(TiS2)10 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3(TiS2)10 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Na3(TiS2)10 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–2.97 Å. There are six inequivalent Ti+3.70+ sites. In the first Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the second Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the third Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.47 Å. In the fourth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the fifth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the sixth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 square pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.70+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the sixth S2- site, S2- is bonded to two Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the eighth S2- site, S2- is bonded to two equivalent Na1+ and three Ti+3.70+ atoms to form a mixture of distorted edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the ninth S2- site, S2- is bonded to two Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.70+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms.},
doi = {10.17188/1282566},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}