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Title: Materials Data on Ta5S8 by Materials Project

Abstract

Ta5S8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta5S8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ta+3.20+ sites. In the first Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the second Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the third Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are two shorter (2.45 Å) and four longer (2.53 Å) Ta–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.20+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.20+ atoms. In the thirdmore » S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.20+ atoms.« less

Publication Date:
Other Number(s):
mp-1218017
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; Ta5S8; S-Ta
OSTI Identifier:
1667014
DOI:
https://doi.org/10.17188/1667014

Citation Formats

The Materials Project. Materials Data on Ta5S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667014.
The Materials Project. Materials Data on Ta5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1667014
The Materials Project. 2020. "Materials Data on Ta5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1667014. https://www.osti.gov/servlets/purl/1667014. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1667014,
title = {Materials Data on Ta5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta5S8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta5S8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ta+3.20+ sites. In the first Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the second Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the third Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are two shorter (2.45 Å) and four longer (2.53 Å) Ta–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.20+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.20+ atoms.},
doi = {10.17188/1667014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}