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Title: Materials Data on CsTl3O5 by Materials Project

Abstract

CsTl3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.52 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tl–O bond distances ranging from 2.24–2.46 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–O bond distances ranging from 2.23–2.48 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Tl–O bond distances ranging from 2.18–2.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Tl3+ atoms. Inmore » the second O2- site, O2- is bonded to six Tl3+ atoms to form OTl6 octahedra that share corners with three equivalent OCsTl3 tetrahedra, edges with four equivalent OTl6 octahedra, and an edgeedge with one OCsTl3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Cs1+ and three Tl3+ atoms to form distorted OCsTl3 tetrahedra that share corners with three equivalent OTl6 octahedra, corners with two equivalent OCsTl3 tetrahedra, and an edgeedge with one OTl6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tl3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1213568
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; CsTl3O5; Cs-O-Tl
OSTI Identifier:
1708644
DOI:
https://doi.org/10.17188/1708644

Citation Formats

The Materials Project. Materials Data on CsTl3O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708644.
The Materials Project. Materials Data on CsTl3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1708644
The Materials Project. 2019. "Materials Data on CsTl3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1708644. https://www.osti.gov/servlets/purl/1708644. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708644,
title = {Materials Data on CsTl3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTl3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.52 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tl–O bond distances ranging from 2.24–2.46 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–O bond distances ranging from 2.23–2.48 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Tl–O bond distances ranging from 2.18–2.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form OTl6 octahedra that share corners with three equivalent OCsTl3 tetrahedra, edges with four equivalent OTl6 octahedra, and an edgeedge with one OCsTl3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Cs1+ and three Tl3+ atoms to form distorted OCsTl3 tetrahedra that share corners with three equivalent OTl6 octahedra, corners with two equivalent OCsTl3 tetrahedra, and an edgeedge with one OTl6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tl3+ atoms.},
doi = {10.17188/1708644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}