Materials Data on Na4Sc2(PO4)3 by Materials Project

Abstract

Na4Sc2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.47–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. Sc+2.50+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sc+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc+2.50+, and one P5+ atom.