Materials Data on BaIrO3 by Materials Project
Abstract
BaIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.34 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ir–O bond distances ranging from 2.02–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-4307
- 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:
- 1208059
- DOI:
- https://doi.org/10.17188/1208059
Citation Formats
The Materials Project. Materials Data on BaIrO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1208059.
The Materials Project. Materials Data on BaIrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1208059
The Materials Project. 2020.
"Materials Data on BaIrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1208059. https://www.osti.gov/servlets/purl/1208059. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1208059,
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/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.34 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ir–O bond distances ranging from 2.02–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ir4+ atoms.},
doi = {10.17188/1208059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}