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Title: Materials Data on Tl3B3Se10 by Materials Project

Abstract

Tl3B3Se10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.20 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.25–3.61 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.37–3.78 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.09 Å. In the third B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.07 Å) B–Se bond lengths. There are tenmore » inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the second Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the third Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the fourth Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to two Tl1+ and two B3+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the sixth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two Tl1+ and one B3+ atom. In the seventh Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to four Tl1+ and two B3+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the ninth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Tl1+ and one B3+ atom. In the tenth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-542058
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; Tl3B3Se10; B-Se-Tl
OSTI Identifier:
1266376
DOI:
https://doi.org/10.17188/1266376

Citation Formats

The Materials Project. Materials Data on Tl3B3Se10 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1266376.
The Materials Project. Materials Data on Tl3B3Se10 by Materials Project. United States. doi:https://doi.org/10.17188/1266376
The Materials Project. 2017. "Materials Data on Tl3B3Se10 by Materials Project". United States. doi:https://doi.org/10.17188/1266376. https://www.osti.gov/servlets/purl/1266376. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1266376,
title = {Materials Data on Tl3B3Se10 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl3B3Se10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.20 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.25–3.61 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.37–3.78 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.09 Å. In the third B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.07 Å) B–Se bond lengths. There are ten inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the second Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the third Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the fourth Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to two Tl1+ and two B3+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the sixth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two Tl1+ and one B3+ atom. In the seventh Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to four Tl1+ and two B3+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the ninth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Tl1+ and one B3+ atom. In the tenth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom.},
doi = {10.17188/1266376},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}