Materials Data on ZrP2NO8 by Materials Project

Abstract

ZrP2NO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrP2NO8 sheet oriented in the (0, 0, 1) direction. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.14 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 four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. In the second 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 5–26°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees 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 bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one N3+ atom.