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Title: Materials Data on Sr2TlCuO5 by Materials Project

Abstract

TlSr2CuO5 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.70 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.87 Å) and two longer (2.45 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.65 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu3+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ andmore » two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra and edges with twelve OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-620290
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; Sr2TlCuO5; Cu-O-Sr-Tl
OSTI Identifier:
1278018
DOI:
10.17188/1278018

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2TlCuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278018.
Persson, Kristin, & Project, Materials. Materials Data on Sr2TlCuO5 by Materials Project. United States. doi:10.17188/1278018.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr2TlCuO5 by Materials Project". United States. doi:10.17188/1278018. https://www.osti.gov/servlets/purl/1278018. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278018,
title = {Materials Data on Sr2TlCuO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TlSr2CuO5 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.70 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.87 Å) and two longer (2.45 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.65 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu3+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra and edges with twelve OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms.},
doi = {10.17188/1278018},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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