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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaTaTiO6 by Materials Project

LaTaTiO6 crystallizes in the orthorhombic Pna2_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 2.48–2.59 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of Ta–O bond distances ranging from 1.91–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3TaTi2O11 by Materials Project

La3Ti2TaO11 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three 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 2.43–3.01 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 2.40–3.08 Å. In the third 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 2.43–2.62 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.18 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 17–37°. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted corner-sharing OLa3Ta tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the eleventh 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 LaTaTiO6 by Materials Project

LaTaTiO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 2.44–2.85 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.85 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with three equivalent TaO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share edges with three equivalent TiO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗