Materials Data on LaTiAlPbO6 by Materials Project

Abstract

LaTiAlPbO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five PbO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent PbO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.75 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one PbO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.61–2.75 Å. There are two 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 and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent PbO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.92 Å) and two longer (1.95 Å) Al–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven PbO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four PbO12 cuboctahedra, faces with two equivalent AlO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.75–2.88 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.74–2.95 Å. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.74–2.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+, two equivalent Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three La3+, two equivalent Al3+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+, one Ti4+, one Al3+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Al3+ atoms.