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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaTiAgO4 by Materials Project

AgLaTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.70 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with five equivalent AgO5 square pyramids and corners with four equivalent TiO5 trigonal bipyramids. There is one shorter (1.79 Å) and four longer (1.95 Å) Ti–O bond length. Ag1+ is bonded to five equivalent O2- atoms to form distorted AgO5 square pyramids that share corners with four equivalent AgO5 square pyramids, corners with five equivalent TiO5 trigonal bipyramids, and edges with eight equivalent AgO5 square pyramids. There are one shorter (2.36 Å) and four longer (2.66 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and five equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OTiAg5 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3(AgO5)2 by Materials Project

La2Ti3(AgO5)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.91 Å. There are two inequivalent Ti4+ sites. In the first 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 1.78–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.95 Å) Ti–O bond length. Ag1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are one shorter (2.30 Å) and four longer (2.74 Å) Ag–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ti4+ and five equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3AgO9 by Materials Project

La2Ti3AgO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent AgO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent AgO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.79 Å. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent AgO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Ti–O bond lengths are 1.97 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent AgO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. Ag1+ is bonded to twelve O2- atoms to form AgO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, corners with six equivalent AgO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.78 Å) and six longer (2.87 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent La3+, two Ti+3.67+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+, two equivalent Ti+3.67+, and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗