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Title: Materials Data on Ba2NdTlCu2O7 by Materials Project

Abstract

Ba2NdCu2TlO7 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 2.68–3.01 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.50 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.54 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 16–20°. In the fourth O2- site,more » 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-1228402
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; Ba2NdTlCu2O7; Ba-Cu-Nd-O-Tl
OSTI Identifier:
1694839
DOI:
https://doi.org/10.17188/1694839

Citation Formats

The Materials Project. Materials Data on Ba2NdTlCu2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694839.
The Materials Project. Materials Data on Ba2NdTlCu2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1694839
The Materials Project. 2020. "Materials Data on Ba2NdTlCu2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1694839. https://www.osti.gov/servlets/purl/1694839. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1694839,
title = {Materials Data on Ba2NdTlCu2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2NdCu2TlO7 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 2.68–3.01 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.50 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.54 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 16–20°. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.},
doi = {10.17188/1694839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}