U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaIrO3 by Materials Project
Abstract
BaIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.21 Å. There are four inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ir–O bond distances ranging from 2.03–2.09 Å. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-542897
- 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; BaIrO3; Ba-Ir-O
- OSTI Identifier:
- 1266777
- DOI:
- https://doi.org/10.17188/1266777
Citation Formats
The Materials Project. Materials Data on BaIrO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266777.
The Materials Project. Materials Data on BaIrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1266777
The Materials Project. 2020.
"Materials Data on BaIrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1266777. https://www.osti.gov/servlets/purl/1266777. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1266777,
title = {Materials Data on BaIrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.21 Å. There are four inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ir–O bond distances ranging from 2.03–2.09 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and faces with two equivalent IrO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ir–O bond distances ranging from 2.03–2.07 Å. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and faces with two equivalent IrO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ir4+ atoms.},
doi = {10.17188/1266777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}