Materials Data on SrLa4TiAl4O15 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207629· OSTI ID:1207629

SrLa4TiAl4O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent AlO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.90 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five equivalent SrO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent SrO12 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 2.65–2.72 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one SrO12 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 2.62–2.72 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are two shorter (2.69 Å) and ten longer (2.71 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are one shorter (2.69 Å) and eleven longer (2.71 Å) La–O bond lengths. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are one shorter (2.69 Å) and eleven longer (2.71 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.92–1.96 Å. There are four inequivalent Al3+ sites. In the first 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 SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second 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 0–1°. There is four shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. In the third 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 octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the fourth 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 octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. The O–La bond length is 2.72 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. Both O–Ti bond lengths are 1.92 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two equivalent Al3+ atoms. The O–Sr bond length is 2.77 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two equivalent Al3+ atoms. There are one shorter (2.62 Å) and two longer (2.71 Å) O–La bond lengths. Both O–Al bond lengths are 1.92 Å.

• 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: 1207629
• Report Number(s): mp-39226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-La-O-Sr-Ti
SrLa4TiAl4O15
crystal structure