Materials Data on Ba2ScTi2BiO9 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1664242· OSTI ID:1664242

Ba2ScTi2BiO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent BiO12 cuboctahedra, corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent BiO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.79–2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, two equivalent Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Sc3+, one Ti4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

• 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: 1664242
• Report Number(s): mp-1228409
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Bi-O-Sc-Ti
Ba2ScTi2BiO9
crystal structure