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Title: Materials Data on Tl2Mo9Se11 by Materials Project

Abstract

Mo9Tl2Se11 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the third Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.73 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ andmore » one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198146
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; Tl2Mo9Se11; Mo-Se-Tl
OSTI Identifier:
1714928
DOI:
https://doi.org/10.17188/1714928

Citation Formats

The Materials Project. Materials Data on Tl2Mo9Se11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714928.
The Materials Project. Materials Data on Tl2Mo9Se11 by Materials Project. United States. doi:https://doi.org/10.17188/1714928
The Materials Project. 2020. "Materials Data on Tl2Mo9Se11 by Materials Project". United States. doi:https://doi.org/10.17188/1714928. https://www.osti.gov/servlets/purl/1714928. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1714928,
title = {Materials Data on Tl2Mo9Se11 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo9Tl2Se11 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the third Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.73 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.},
doi = {10.17188/1714928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}