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Title: Materials Data on Ba2NdNb(CuO4)2 by Materials Project

Abstract

Ba2NdNb(CuO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form 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 2.86–3.12 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.51 Å. 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 0°. All Nb–O bond lengths are 2.00 Å. 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 (2.40 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » 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 linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nb5+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-10062
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; Ba2NdNb(CuO4)2; Ba-Cu-Nb-Nd-O
OSTI Identifier:
1185093
DOI:
10.17188/1185093

Citation Formats

Persson, Kristin. Materials Data on Ba2NdNb(CuO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1185093.
Persson, Kristin. Materials Data on Ba2NdNb(CuO4)2 by Materials Project. United States. doi:10.17188/1185093.
Persson, Kristin. 2020. "Materials Data on Ba2NdNb(CuO4)2 by Materials Project". United States. doi:10.17188/1185093. https://www.osti.gov/servlets/purl/1185093. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1185093,
title = {Materials Data on Ba2NdNb(CuO4)2 by Materials Project},
author = {Persson, Kristin},
abstractNote = {Ba2NdNb(CuO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form 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 2.86–3.12 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.51 Å. 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 0°. All Nb–O bond lengths are 2.00 Å. 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 (2.40 Å) Cu–O bond lengths. There are three 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 linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nb5+, and one Cu2+ atom.},
doi = {10.17188/1185093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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