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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3YTi4O14 by Materials Project

La3YTi4O14 crystallizes in the trigonal R-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 two equivalent YO8 hexagonal bipyramids, edges with four equivalent LaO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.29 Å) and six longer (2.60 Å) La–O bond lengths. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent LaO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.16 Å) and six longer (2.58 Å) Y–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, 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 2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Y3+ atom to form corner-sharing OLa3Y tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Y3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYTi2O6 by Materials Project

LaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 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 2.42–2.81 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two equivalent Y3+, and two equivalent Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Y3+, and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY3Ti4O14 by Materials Project

LaY3Ti4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.32 Å) and six longer (2.56 Å) La–O bond lengths. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids, edges with four equivalent YO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, 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 YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent LaO8 hexagonal bipyramids, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three equivalent Y3+ atoms to form corner-sharing OLaY3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Y3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY3Ti4O12 by Materials Project

LaY3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.39–2.75 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Ti–O bond distances ranging from 2.03–2.08 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Ti–O bond distances ranging from 2.03–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the fifth O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Ti3+ atoms to form distorted corner-sharing OLaYTi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to one La3+, one Y3+, and two equivalent Ti3+ atoms. In the seventh O2- site, O2- is bonded to two Y3+ and two equivalent Ti3+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OLaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗