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Title: Materials Data on Ba2LaNb(CuO4)2 by Materials Project

Abstract

LaBa2NbCu2O8 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.35 Å) Cu–O bond lengths.more » There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214654
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2LaNb(CuO4)2; Ba-Cu-La-Nb-O
OSTI Identifier:
1709992
DOI:
https://doi.org/10.17188/1709992

Citation Formats

The Materials Project. Materials Data on Ba2LaNb(CuO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1709992.
The Materials Project. Materials Data on Ba2LaNb(CuO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1709992
The Materials Project. 2020. "Materials Data on Ba2LaNb(CuO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1709992. https://www.osti.gov/servlets/purl/1709992. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1709992,
title = {Materials Data on Ba2LaNb(CuO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LaBa2NbCu2O8 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms.},
doi = {10.17188/1709992},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}