Materials Data on Na2Mg2P3NO9 by Materials Project

Abstract

Na2Mg2P3O9N crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one N3- and six O2- atoms. The Na–N bond length is 2.63 Å. There are three shorter (2.35 Å) and three longer (2.93 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.41 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.08 Å) and three longer (2.17 Å) Mg–O bond lengths. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. The P–N bond length is 1.76 Å. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. N3- is bonded in a tetrahedral geometry to one Na1+ and 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 Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom.