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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgP3NO9 by Materials Project

(Mg(PO3)3)2N2 crystallizes in the trigonal R32 space group. The structure is three-dimensional and consists of three ammonia molecules and one Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP3NO9 by Materials Project

(Mg(PO3)3)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.09 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 two equivalent MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP3NO9 by Materials Project

(Mg(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗