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Title: Materials Data on Tl2SiSe3 by Materials Project

Abstract

Tl2SiSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–4.01 Å. Si4+ is bonded to four Se2- atoms to form edge-sharing SiSe4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.

Publication Date:
Other Number(s):
mp-14241
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; Tl2SiSe3; Se-Si-Tl
OSTI Identifier:
1190573
DOI:
https://doi.org/10.17188/1190573

Citation Formats

The Materials Project. Materials Data on Tl2SiSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190573.
The Materials Project. Materials Data on Tl2SiSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1190573
The Materials Project. 2020. "Materials Data on Tl2SiSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1190573. https://www.osti.gov/servlets/purl/1190573. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190573,
title = {Materials Data on Tl2SiSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2SiSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–4.01 Å. Si4+ is bonded to four Se2- atoms to form edge-sharing SiSe4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1190573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}