Materials Data on Ba10Pr5Ir(Ru2O15)2 by Materials Project
Ba10Pr5Ir(Ru2O15)2 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with four PrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.10 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent IrO6 octahedra, and faces with four equivalent PrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.09 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.33 Å) and four longer (2.34 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.33 Å) and two longer (2.34 Å) Pr–O bond lengths. In the third Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.33 Å) and one longer (2.34 Å) Pr–O bond lengths. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ru–O bond lengths are 1.98 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ru–O bond lengths are 1.98 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ir–O bond lengths are 1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ir5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ir5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru5+ 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:
- 1729018
- Report Number(s):
- mp-1228864
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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