Materials Data on Ba3NdRu2O9 by Materials Project
Ba3NdRu2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.81–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NdO6 octahedra, and faces with six equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.11 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.31 Å) and two longer (2.32 Å) Nd–O bond lengths. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NdO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ 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:
- 1281371
- Report Number(s):
- mp-6580
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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