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Title: Materials Data on BaPrNbCoO6 by Materials Project

Abstract

BaPrCoNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.89 Å) Ba–O bond lengths. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.89 Å) Pr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, andmore » faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Pr3+, one Nb5+, and one Co2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, one Nb5+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OBa2Pr2NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–3°.« less

Publication Date:
Other Number(s):
mp-1227832
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; BaPrNbCoO6; Ba-Co-Nb-O-Pr
OSTI Identifier:
1652784
DOI:
https://doi.org/10.17188/1652784

Citation Formats

The Materials Project. Materials Data on BaPrNbCoO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652784.
The Materials Project. Materials Data on BaPrNbCoO6 by Materials Project. United States. doi:https://doi.org/10.17188/1652784
The Materials Project. 2020. "Materials Data on BaPrNbCoO6 by Materials Project". United States. doi:https://doi.org/10.17188/1652784. https://www.osti.gov/servlets/purl/1652784. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652784,
title = {Materials Data on BaPrNbCoO6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPrCoNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.89 Å) Ba–O bond lengths. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.89 Å) Pr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Pr3+, one Nb5+, and one Co2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, one Nb5+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OBa2Pr2NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–3°.},
doi = {10.17188/1652784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}