Materials Data on RbLa9(IrO6)4 by Materials Project
RbLa9(IrO6)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.69 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.89 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are two shorter (2.28 Å) and four longer (2.47 Å) La–O bond lengths. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.95 Å) and four longer (2.04 Å) Ir–O bond length. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share a cornercorner with one LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ir–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to five La3+ and one Ir5+ atom. In the third O2- site, O2- is bonded to one Rb1+, four equivalent La3+, and one Ir5+ atom to form distorted corner-sharing ORbLa4Ir octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ir5+ 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:
- 1271599
- Report Number(s):
- mp-560657
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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