Materials Data on Na2TbO3 by Materials Project

Abstract

Na2TbO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 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 2–8°. There are a spread of Tb–O bond distances ranging from 2.26–2.34 Å. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with two TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–O bond distances ranging from 2.27–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.