Materials Data on Ba5(RuO5)2 by Materials Project
Ba5Ru2O10 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.61 Å) and three longer (2.88 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.06 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.92 Å) and three longer (2.08 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru5+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°.
- 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:
- 1202980
- Report Number(s):
- mp-28908
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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