Materials Data on La3Ti5Al15O37 by Materials Project

Abstract

La3Ti5Al15O37 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.75 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.06 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Ti–O bond distances ranging from 1.73–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Ti–O bond distances ranging from 1.74–1.89 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.44 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–30°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. There are fifteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO6 octahedra, corners with three AlO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.78–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Al–O bond distances ranging from 1.82–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra and corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Al–O bond distances ranging from 1.76–1.93 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent TiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Al–O bond distances ranging from 1.86–2.03 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, corners with two equivalent TiO4 tetrahedra, edges with two AlO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the tenth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.77–2.39 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Al–O bond distances ranging from 1.73–1.85 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–62°. There are a spread of Al–O bond distances ranging from 1.83–2.18 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fourteenth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–2.51 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with two AlO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Al–O bond distances ranging from 1.81–2.10 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+, one Ti4+, and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ti4+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+, one Ti4+, and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Ti4+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a T-shaped geometry to one Ti4+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ti4+ and three Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Al3+ atoms.