Materials Data on BaLaMgRuO6 by Materials Project
Abstract
BaMgLaRuO6 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 MgO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. All Mg–O bond lengths are 2.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.83 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-39249
- 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; BaLaMgRuO6; Ba-La-Mg-O-Ru
- OSTI Identifier:
- 1207633
- DOI:
- https://doi.org/10.17188/1207633
Citation Formats
The Materials Project. Materials Data on BaLaMgRuO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207633.
The Materials Project. Materials Data on BaLaMgRuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1207633
The Materials Project. 2020.
"Materials Data on BaLaMgRuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1207633. https://www.osti.gov/servlets/purl/1207633. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207633,
title = {Materials Data on BaLaMgRuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMgLaRuO6 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 MgO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. All Mg–O bond lengths are 2.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.83 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, one La3+, and one Ru5+ atom.},
doi = {10.17188/1207633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}