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Title: Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project

Abstract

Tl2Ba2Ca3Cu4O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.54 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.10 Å) and four longer (2.27 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalentmore » Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OTl4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556574
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; Ba2Ca3Tl2(CuO3)4; Ba-Ca-Cu-O-Tl
OSTI Identifier:
1269425
DOI:
10.17188/1269425

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269425.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project. United States. doi:10.17188/1269425.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project". United States. doi:10.17188/1269425. https://www.osti.gov/servlets/purl/1269425. Pub date:Sun Nov 26 00:00:00 EST 2017
@article{osti_1269425,
title = {Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tl2Ba2Ca3Cu4O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.54 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.10 Å) and four longer (2.27 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OTl4 tetrahedra.},
doi = {10.17188/1269425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {11}
}

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