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Title: Materials Data on LuTlS2O9 by Materials Project

Abstract

LuTlS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.43 Å. Tl3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in amore » distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Tl3+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1211799
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; LuTlS2O9; Lu-O-S-Tl
OSTI Identifier:
1729165
DOI:
https://doi.org/10.17188/1729165

Citation Formats

The Materials Project. Materials Data on LuTlS2O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729165.
The Materials Project. Materials Data on LuTlS2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1729165
The Materials Project. 2019. "Materials Data on LuTlS2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1729165. https://www.osti.gov/servlets/purl/1729165. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729165,
title = {Materials Data on LuTlS2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {LuTlS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.43 Å. Tl3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Tl3+, and one S6+ atom.},
doi = {10.17188/1729165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}