Materials Data on ZrP2N3O8F by Materials Project

Abstract

(ZrP2N2O8F)2N2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of four ammonia molecules and one ZrP2N2O8F sheet oriented in the (2, 0, -1) direction. In the ZrP2N2O8F sheet, Zr4+ is bonded to five O2- and one F1- atom to form ZrO5F octahedra that share corners with three equivalent PO4 tetrahedra and corners with two equivalent PO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. The Zr–F bond length is 1.96 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 three equivalent ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There is three shorter (1.51 Å) and one longer (1.82 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 trigonal pyramids that share corners with two equivalent ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of P–O bond distances ranging from 1.47–1.98 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.21 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. F1- is bonded in a single-bond geometry to one Zr4+ atom.