DOI: 10.17188/1695795
title: Materials Data on ZrP2N3O10 by Materials Project

description: (Zr2P4N4O19)2N2(NO)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one ammonia molecule; one nitroxyl molecule; and one Zr2P4N4O19 sheet oriented in the (0, 0, 1) direction. In the Zr2P4N4O19 sheet, there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to five O2- atoms to form ZrO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.16 Å. In the second Zr3+ site, Zr3+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.50 Å. There are four 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of P–O bond distances ranging from 1.47–1.72 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. There are four inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.47 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.34 Å) and one longer (1.45 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.18 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr3+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr3+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+2.33+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+2.33+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.