Materials Data on Na2PrO3 by Materials Project

Abstract

Na2PrO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO4 trigonal pyramid and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.57 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.86 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are two shorter (2.37 Å) and two longer (2.38 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.63 Å. There are four inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.67 Å. In the second Pr4+ site, Pr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.57 Å. In the third Pr4+ site, Pr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.54 Å. In the fourth Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.86 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Pr4+ atoms to form distorted ONa3Pr3 octahedra that share corners with two ONa3Pr3 octahedra and edges with four ONa5Pr octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Na1+ and one Pr4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Pr4+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing ONa5Pr octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Pr4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Pr4+ atoms. In the seventh O2- site, O2- is bonded to three Na1+ and three Pr4+ atoms to form distorted ONa3Pr3 octahedra that share corners with two ONa5Pr octahedra and edges with five ONa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Na1+ and three Pr4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Pr4+ atoms.