Materials Data on Ba4NaAuO8 by Materials Project
NaBa4AuO8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are four shorter (2.14 Å) and two longer (2.56 Å) Na–O bond lengths. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.26 Å. Au is bonded in a square co-planar geometry to four equivalent O atoms. All Au–O bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom. The O–O bond length is 1.54 Å. In the second O site, O is bonded in a 6-coordinate geometry to one Na, four equivalent Ba, and one O atom. In the third O site, O is bonded to one Na, four equivalent Ba, and one Au atom to form a mixture of distorted face, edge, and corner-sharing OBa4NaAu octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1271326
- Report Number(s):
- mp-560188
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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