Materials Data on Ba4Li(BiO4)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713718· OSTI ID:1713718

LiBa4(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.26 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent BiO6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Ba–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.16 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Bi5+ 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: 1713718
• Report Number(s): mp-1214461
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Bi-Li-O
Ba4Li(BiO4)3
crystal structure