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Title: Materials Data on TlBSe3 by Materials Project

Abstract

TlBSe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.55 Å. B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.10 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl3+ and two equivalent B3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-29959
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; TlBSe3; B-Se-Tl
OSTI Identifier:
1204390
DOI:
https://doi.org/10.17188/1204390

Citation Formats

The Materials Project. Materials Data on TlBSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204390.
The Materials Project. Materials Data on TlBSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1204390
The Materials Project. 2020. "Materials Data on TlBSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1204390. https://www.osti.gov/servlets/purl/1204390. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1204390,
title = {Materials Data on TlBSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlBSe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.55 Å. B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.10 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl3+ and two equivalent B3+ atoms.},
doi = {10.17188/1204390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}