Materials Data on Na3In(PO4)2 by Materials Project

Abstract

Na3In(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Na–O bond distances ranging from 2.25–2.83 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.01 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom.