Materials Data on Na3TiP3NO9 by Materials Project

Abstract

Na3TiP3NO9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.61 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.36 Å) and three longer (2.50 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Ti–O bond lengths. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 42–64°. The P–N bond length is 1.74 Å. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom.