Materials Data on Ba2La2MgTi3O12 by Materials Project

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

DOI:https://doi.org/10.17188/1652773· OSTI ID:1652773

Ba2MgLa2Ti3O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one MgO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.05 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.85 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–O bond lengths are 1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.91 Å) and three longer (2.05 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Mg2+, three equivalent La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, and two 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: 1652773
• Report Number(s): mp-1228490
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-La-Mg-O-Ti
Ba2La2MgTi3O12
crystal structure