Materials Data on Ba2IrO4 by Materials Project
Ba2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.88 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ir4+ atom to form distorted OBa5Ir octahedra that share corners with seventeen OBa4Ir2 octahedra, edges with eight equivalent OBa5Ir octahedra, and faces with four equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
- 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:
- 1289810
- Report Number(s):
- mp-755117
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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