Materials Data on Ba3Bi2RuO9 by Materials Project
Ba3RuBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.41 Å. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Ru–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Bi–O bond distances ranging from 2.24–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are two shorter (2.24 Å) and four longer (2.35 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are two shorter (2.13 Å) and four longer (2.16 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ 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:
- 1697948
- Report Number(s):
- mp-1228299
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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