Materials Data on Na2PrO3 by Materials Project

Abstract

Na2PrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–O bond distances ranging from 2.51–2.73 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Na–O bond distances ranging from 2.49–2.68 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Pr–O bond distances ranging from 2.33–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.