Materials Data on Ba2InIrO6 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279787· OSTI ID:1279787

Ba2IrInO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.98–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent InO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.84–3.17 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 IrO6 octahedra, and faces with four InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.05 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ir–O bond lengths are 1.99 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one InO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.98 Å) and three longer (2.03 Å) Ir–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.13 Å) and three longer (2.21 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All In–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one In3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir5+, and one In3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1279787
• Report Number(s): mp-638553
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-In-Ir-O
Ba2InIrO6
crystal structure