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Title: Materials Data on Ba2Ca3TlCu4O11 by Materials Project

Abstract

TlBa2Ca3Cu4O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.66 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.35 Å) Tl–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- ismore » bonded to four Ca2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.25+, and one Tl3+ atom. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.« less

Publication Date:
Other Number(s):
mp-1228589
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; Ba2Ca3TlCu4O11; Ba-Ca-Cu-O-Tl
OSTI Identifier:
1652721
DOI:
https://doi.org/10.17188/1652721

Citation Formats

The Materials Project. Materials Data on Ba2Ca3TlCu4O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652721.
The Materials Project. Materials Data on Ba2Ca3TlCu4O11 by Materials Project. United States. doi:https://doi.org/10.17188/1652721
The Materials Project. 2020. "Materials Data on Ba2Ca3TlCu4O11 by Materials Project". United States. doi:https://doi.org/10.17188/1652721. https://www.osti.gov/servlets/purl/1652721. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652721,
title = {Materials Data on Ba2Ca3TlCu4O11 by Materials Project},
author = {The Materials Project},
abstractNote = {TlBa2Ca3Cu4O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.66 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.35 Å) Tl–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.25+, and one Tl3+ atom. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.},
doi = {10.17188/1652721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}