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

Title: Materials Data on Tl(V3S4)4 by Materials Project

Abstract

Tl(V3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent V+2.58+ sites. In the first V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.32–2.54 Å. In the second V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the third V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.32–2.53 Å. In the fourth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the fifth V+2.58+ site, V+2.58+ is bonded to sixmore » S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the sixth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.53 Å. In the seventh V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the eighth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the ninth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the tenth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the eleventh V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the twelfth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.03 Å) and three longer (3.19 Å) Tl–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1216912
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; Tl(V3S4)4; S-Tl-V
OSTI Identifier:
1758633
DOI:
https://doi.org/10.17188/1758633

Citation Formats

The Materials Project. Materials Data on Tl(V3S4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758633.
The Materials Project. Materials Data on Tl(V3S4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1758633
The Materials Project. 2020. "Materials Data on Tl(V3S4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1758633. https://www.osti.gov/servlets/purl/1758633. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758633,
title = {Materials Data on Tl(V3S4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl(V3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent V+2.58+ sites. In the first V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.32–2.54 Å. In the second V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the third V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.32–2.53 Å. In the fourth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the fifth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the sixth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.53 Å. In the seventh V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the eighth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the ninth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the tenth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the eleventh V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the twelfth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.03 Å) and three longer (3.19 Å) Tl–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms.},
doi = {10.17188/1758633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}