Materials Data on NaLa2TaO6 by Materials Project

Abstract

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.