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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLa2TaO6 by Materials Project

La2NaTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. La3+ is bonded in a 4-coordinate geometry to seven 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 TaO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent La3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaTa2O7 by Materials Project

NaLaTa2O7 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.39 Å. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.78 Å) La–O bond lengths. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Ta5+ atom. 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 in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗