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Title: Materials Data on Ta6Nb3Te2S3 by Materials Project

Abstract

Ta6Nb3Te2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ta–S bond distances ranging from 2.48–3.06 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to four Te atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.85–2.92 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.11 Å. The Ta–S bond length is 2.71 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.10 Å. The Ta–S bond length is 2.65 Å. In the sixth Ta site, Ta is bonded in an L-shaped geometry to two equivalent Ta and two equivalent Smore » atoms. Both Ta–S bond lengths are 2.53 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.91 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three equivalent S atoms. Both Nb–Te bond lengths are 2.89 Å. There are one shorter (2.52 Å) and two longer (2.55 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three S atoms. Both Nb–Te bond lengths are 2.94 Å. There are one shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 9-coordinate geometry to four Ta and five Nb atoms. In the second S site, S is bonded in a 6-coordinate geometry to three Ta and three equivalent Nb atoms. In the third S site, S is bonded in a rectangular see-saw-like geometry to one Ta and three Nb atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1208430
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; Ta6Nb3Te2S3; Nb-S-Ta-Te
OSTI Identifier:
1681030
DOI:
https://doi.org/10.17188/1681030

Citation Formats

The Materials Project. Materials Data on Ta6Nb3Te2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681030.
The Materials Project. Materials Data on Ta6Nb3Te2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1681030
The Materials Project. 2020. "Materials Data on Ta6Nb3Te2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1681030. https://www.osti.gov/servlets/purl/1681030. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1681030,
title = {Materials Data on Ta6Nb3Te2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta6Nb3Te2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ta–S bond distances ranging from 2.48–3.06 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to four Te atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.85–2.92 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.11 Å. The Ta–S bond length is 2.71 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.10 Å. The Ta–S bond length is 2.65 Å. In the sixth Ta site, Ta is bonded in an L-shaped geometry to two equivalent Ta and two equivalent S atoms. Both Ta–S bond lengths are 2.53 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.91 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three equivalent S atoms. Both Nb–Te bond lengths are 2.89 Å. There are one shorter (2.52 Å) and two longer (2.55 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three S atoms. Both Nb–Te bond lengths are 2.94 Å. There are one shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 9-coordinate geometry to four Ta and five Nb atoms. In the second S site, S is bonded in a 6-coordinate geometry to three Ta and three equivalent Nb atoms. In the third S site, S is bonded in a rectangular see-saw-like geometry to one Ta and three Nb atoms.},
doi = {10.17188/1681030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}