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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2Ti3O9 by Materials Project

La2Ti3O9 crystallizes in the cubic I23 space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.49 Å) and three longer (2.50 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3O9 by Materials Project

La2Ti3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.78 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.76 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with ten LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.81 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 and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 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 five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. 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 five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3O9 by Materials Project

La2Ti3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.02 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.92 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ti–O bond distances ranging from 1.86–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There is two shorter (1.79 Å) and two longer (1.86 Å) Ti–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3O9 by Materials Project

La2Ti3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.37 Å) and three longer (2.60 Å) La–O bond lengths. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3O9 by Materials Project

La2Ti3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.86 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.68 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 two equivalent TiO6 octahedra, corners with two equivalent TiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ti–O bond distances ranging from 1.76–1.91 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ti–O bond distances ranging from 1.79–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3O9 by Materials Project

La2Ti3O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with six TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of La–O bond distances ranging from 2.37–2.60 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.55 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Ti–O bond distances ranging from 1.76–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Ti–O bond distances ranging from 1.78–1.88 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four TiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗