Materials Data on KP4N3O16 by Materials Project

Abstract

(K(PO4)3)2(N2)3(PO4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional and consists of three ammonia molecules, one phosphoric acid molecule, and one K(PO4)3 framework. In the K(PO4)3 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.89 Å) and four longer (2.98 Å) K–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.