Materials Data on Na5TbO6 by Materials Project

Abstract

Na5TbO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.44 Å) and four longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. All Na–O bond lengths are 2.45 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the fourth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. Tb is bonded to six O atoms to form TbO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tb–O bond lengths are 2.26 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–12°.