DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaLaCuRuO6 by Materials Project

Abstract

LaBaCuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.76 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are four shorter (2.03 Å) and two longer (2.30 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalentmore » Ba2+, two equivalent La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-41057
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; BaLaCuRuO6; Ba-Cu-La-O-Ru
OSTI Identifier:
1207856
DOI:
https://doi.org/10.17188/1207856

Citation Formats

The Materials Project. Materials Data on BaLaCuRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207856.
The Materials Project. Materials Data on BaLaCuRuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1207856
The Materials Project. 2020. "Materials Data on BaLaCuRuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1207856. https://www.osti.gov/servlets/purl/1207856. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1207856,
title = {Materials Data on BaLaCuRuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LaBaCuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.76 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are four shorter (2.03 Å) and two longer (2.30 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Cu2+ atom.},
doi = {10.17188/1207856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}