Materials Data on Ba3NaIrO6 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1314577· OSTI ID:1314577

The Materials Project

NaBa3IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. Ir5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.03 Å. O2- is bonded to one Na1+, four equivalent Ba2+, and one Ir5+ atom to form a mixture of distorted corner, edge, and face-sharing OBa4NaIr octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1314577
• Report Number(s): mp-9746
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ba3NaIrO6
Ba-Ir-Na-O