Materials Data on Ba10Co7(IrO10)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1722474· OSTI ID:1722474

Ba10Co7(IrO10)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten 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, faces with two CoO6 octahedra, and faces with six IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.93 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 three equivalent IrO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.01 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ba–O bond distances ranging from 2.87–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ba–O bond distances ranging from 2.83–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ba–O bond distances ranging from 2.83–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ba–O bond distances ranging from 2.89–3.04 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, corners with three equivalent CoO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, corners with three equivalent CoO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Ba–O bond distances ranging from 2.88–3.20 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ba–O bond distances ranging from 2.89–3.17 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, corners with three equivalent CoO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. There are three inequivalent Ir5+ sites. In the first 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 CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ir–O bond distances ranging from 1.94–1.98 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 CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ir–O bond distances ranging from 1.95–2.03 Å. In the third 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 CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ir–O bond distances ranging from 1.95–2.04 Å. There are seven inequivalent Co+3.57+ sites. In the first Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the second Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. In the third Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Co–O bond distances ranging from 1.82–2.02 Å. In the fourth Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the fifth Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. In the sixth Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. In the seventh Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.57+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Co+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir5+, and one Co+3.57+ 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: 1722474
• Report Number(s): mp-1229198
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Co-Ir-O
Ba10Co7(IrO10)3
crystal structure