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Title: Materials Data on Tl2SeO4 by Materials Project

Abstract

Tl2SeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–2.88 Å. In the second Tl1+ site, Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.83–2.97 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Se6+ atom. In the fourth O2- site,more » O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-675953
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; Tl2SeO4; O-Se-Tl
OSTI Identifier:
1282897
DOI:
https://doi.org/10.17188/1282897

Citation Formats

The Materials Project. Materials Data on Tl2SeO4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1282897.
The Materials Project. Materials Data on Tl2SeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1282897
The Materials Project. 2018. "Materials Data on Tl2SeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1282897. https://www.osti.gov/servlets/purl/1282897. Pub date:Mon Jul 16 00:00:00 EDT 2018
@article{osti_1282897,
title = {Materials Data on Tl2SeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2SeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–2.88 Å. In the second Tl1+ site, Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.83–2.97 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Se6+ atom.},
doi = {10.17188/1282897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}