Materials Data on Ba3La2Ti2Nb2O15 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1742132· OSTI ID:1742132

Ba3La2Ti2Nb2O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six equivalent TiO6 octahedra. There are six shorter (2.81 Å) and six longer (2.86 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.00 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.97 Å) and three longer (2.01 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.91 Å) and three longer (2.15 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, 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: 1742132
• Report Number(s): mp-1228337
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-La-Nb-O-Ti
Ba3La2Ti2Nb2O15
crystal structure