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Title: Materials Data on Ti5S8 by Materials Project

Abstract

Ti5S8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ti5S8 sheets oriented in the (1, 0, 0) direction. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.36–2.55 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.42–2.52 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.56 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms tomore » form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–S bond distances ranging from 2.41–2.49 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of edge and corner-sharing STi5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the eighth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing STi5 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1217166
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; Ti5S8; S-Ti
OSTI Identifier:
1734034
DOI:
https://doi.org/10.17188/1734034

Citation Formats

The Materials Project. Materials Data on Ti5S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734034.
The Materials Project. Materials Data on Ti5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1734034
The Materials Project. 2020. "Materials Data on Ti5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1734034. https://www.osti.gov/servlets/purl/1734034. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1734034,
title = {Materials Data on Ti5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5S8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ti5S8 sheets oriented in the (1, 0, 0) direction. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.36–2.55 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.42–2.52 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.56 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–S bond distances ranging from 2.41–2.49 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of edge and corner-sharing STi5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the eighth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing STi5 trigonal bipyramids.},
doi = {10.17188/1734034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}