Materials Data on CaP3NO9 by Materials Project

Abstract

(Ca(PO3)3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Ca(PO3)3 framework. In the Ca(PO3)3 framework, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. There are three 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 CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–41°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–42°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.