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DOE OSTI2020

Materials Data on La2Ti2O7 by Materials Project

La2Ti2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 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 2.42–2.98 Å. In the third 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 2.39–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of Ti–O bond distances ranging from 1.79–2.37 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with four OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the eleventh O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with five OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TiO5 by Materials Project

La2TiO5 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 to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five LaO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.39–2.58 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven LaO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.46–2.52 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four LaO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four LaO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLa3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa3Ti tetrahedra and edges with three OLa4 tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with eight OLa3Ti tetrahedra and edges with three OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiO3 by Materials Project

LaTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.74 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti4O15 by Materials Project

La5Ti4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.51 Å) and three longer (2.55 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.01 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) La–O bond lengths. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.90 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti5O17 by Materials Project

La5Ti5O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first 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 2.48–2.94 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.80 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 2.47–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.70 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.73 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.80+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.80+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.80+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ti3O12 by Materials Project

La4Ti3O12 crystallizes in the trigonal R-3 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 2.42–2.96 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 2.45–2.84 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti2O7 by Materials Project

La2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with six equivalent LaO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.27 Å) and six longer (2.62 Å) La–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ti–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti5O17 by Materials Project

La5Ti5O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.88 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.54 Å. In the third 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 2.48–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. In the fifth 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 2.37–3.04 Å. There are six inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the sixth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with three OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with four OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti+3.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti2O7 by Materials Project

La2Ti2O7 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.53 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.87 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 2.38–3.04 Å. In the fourth 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 2.42–2.95 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–42°. There are a spread of Ti–O bond distances ranging from 1.79–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.29 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.32 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Ti–O bond distances ranging from 1.84–2.28 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with five OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the fifth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with five OLa2Ti2 tetrahedra and edges with four OLa3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ti9O24 by Materials Project

La4Ti9O24 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of La–O bond distances ranging from 2.36–2.68 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 a cornercorner with one LaO6 octahedra, corners with two TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 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 equivalent LaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. In the third 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 1.87–2.33 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with two TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of Ti–O bond distances ranging from 1.91–2.27 Å. In the fifth Ti4+ site, 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 48°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiO3 by Materials Project

LaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All La–O bond lengths are 2.80 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti2O7 by Materials Project

La2Ti2O7 crystallizes in the orthorhombic Cmc2_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 2.42–2.95 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.80–2.36 Å. In the second 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 1.78–2.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTi6O12 by Materials Project

LaTi6O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.08 Å. There are six inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.37 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, edges with three TiO6 octahedra, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.83–2.12 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.74–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to one La3+ and three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
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 La3Ti4O12 by Materials Project

La3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.05 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.11 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.73 Å. Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTi6O12 by Materials Project

LaTi6O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) La–O bond lengths. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one La3+ and three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ 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↗