Materials Data on Ba3NaIr2O9 by Materials Project
Ba3NaIr2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are two shorter (2.25 Å) and four longer (2.28 Å) Na–O bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ba–O bond distances ranging from 2.82–3.31 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.33 Å. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ir–O bond distances ranging from 1.91–2.07 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, four Ba, and one Ir atom. In the second O site, O is bonded in a 2-coordinate geometry to four Ba and two equivalent Ir atoms. In the third O site, O is bonded to four Ba and two equivalent Ir atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, four Ba, and one Ir atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, four Ba, and one Ir atom.
- 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:
- 1195661
- Report Number(s):
- mp-20529
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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