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Title: Materials Data on RbTl3O5 by Materials Project

Abstract

RbTl3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.32 Å. There are three inequivalent Tl3+ sites. In the first 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 6–59°. There are a spread of Tl–O bond distances ranging from 2.22–2.63 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 6–7°. There are a spread of Tl–O bond distances ranging from 2.23–2.49 Å. In the third 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 7–59°. There are a spread of Tl–O bond distances ranging from 2.21–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ 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 ORbTl3 tetrahedra, edges with four equivalent OTl6 octahedra, and an edgeedge with one ORbTl3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Rb1+ and three Tl3+ atoms to form distorted ORbTl3 tetrahedra that share corners with three equivalent OTl6 octahedra, corners with two equivalent ORbTl3 tetrahedra, and an edgeedge with one OTl6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Tl3+ atoms.« less

Publication Date:
Other Number(s):
mp-1209177
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; RbTl3O5; O-Rb-Tl
OSTI Identifier:
1722336
DOI:
https://doi.org/10.17188/1722336

Citation Formats

The Materials Project. Materials Data on RbTl3O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722336.
The Materials Project. Materials Data on RbTl3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1722336
The Materials Project. 2019. "Materials Data on RbTl3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1722336. https://www.osti.gov/servlets/purl/1722336. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1722336,
title = {Materials Data on RbTl3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {RbTl3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.32 Å. There are three inequivalent Tl3+ sites. In the first 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 6–59°. There are a spread of Tl–O bond distances ranging from 2.22–2.63 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 6–7°. There are a spread of Tl–O bond distances ranging from 2.23–2.49 Å. In the third 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 7–59°. There are a spread of Tl–O bond distances ranging from 2.21–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ 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 ORbTl3 tetrahedra, edges with four equivalent OTl6 octahedra, and an edgeedge with one ORbTl3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Rb1+ and three Tl3+ atoms to form distorted ORbTl3 tetrahedra that share corners with three equivalent OTl6 octahedra, corners with two equivalent ORbTl3 tetrahedra, and an edgeedge with one OTl6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Tl3+ atoms.},
doi = {10.17188/1722336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}