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Title: Materials Data on TlSbSe2 by Materials Project

Abstract

TlSbSe2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.17–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–3.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.01 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Tl1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeTl2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to threemore » equivalent Tl1+ and two equivalent Sb3+ atoms to form edge-sharing SeTl3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tl1+ and two equivalent Sb3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-567318
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; TlSbSe2; Sb-Se-Tl
OSTI Identifier:
1273802
DOI:
https://doi.org/10.17188/1273802

Citation Formats

The Materials Project. Materials Data on TlSbSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273802.
The Materials Project. Materials Data on TlSbSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1273802
The Materials Project. 2020. "Materials Data on TlSbSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1273802. https://www.osti.gov/servlets/purl/1273802. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1273802,
title = {Materials Data on TlSbSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlSbSe2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.17–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–3.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.01 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Tl1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeTl2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to three equivalent Tl1+ and two equivalent Sb3+ atoms to form edge-sharing SeTl3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tl1+ and two equivalent Sb3+ atoms.},
doi = {10.17188/1273802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}