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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaTaO4 by Materials Project

LaTaO4 crystallizes in the orthorhombic Cmc2_1 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 2.39–3.03 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to three equivalent La3+ and one Ta5+ atom to form distorted corner-sharing OLa3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTaO4 by Materials Project

LaTaO4 crystallizes in the monoclinic P2_1/c 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 2.37–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLa3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTaO4 by Materials Project

LaTaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.71 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗