Materials Data on Ba4Ti5PbO15 by Materials Project

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

DOI:https://doi.org/10.17188/1729237· OSTI ID:1729237

Ba4Ti5PbO15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent PbO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one PbO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) Ba–O bond lengths. 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, and faces with eight TiO6 octahedra. All Ba–O bond lengths are 2.84 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.01 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent PbO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Pb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. All O–Ba bond lengths are 2.84 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) O–Ti bond lengths.

• 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: 1729237
• Report Number(s): mp-1228218
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-O-Pb-Ti
Ba4Ti5PbO15
crystal structure