Materials Data on Ba2PdO3 by Materials Project
Ba2PdO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.69–2.85 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form OBa4Pd2 octahedra that share corners with fourteen OBa4Pd2 octahedra, edges with two equivalent OBa4Pd2 octahedra, and faces with four equivalent OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Pd2+ atom to form OBa5Pd octahedra that share corners with eleven OBa4Pd2 octahedra, edges with eight equivalent OBa5Pd octahedra, and faces with two equivalent OBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.
- 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:
- 1203703
- Report Number(s):
- mp-29352
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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