Materials Data on V2P2NO11 by Materials Project

Abstract

(V2P2O11)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one V2P2O11 framework. In the V2P2O11 framework, there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.06 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.00 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 two equivalent VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ and two equivalent O2- atoms. There are one shorter (2.88 Å) and one longer (2.98 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. The O–O bond length is 3.00 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+, one P5+, and one O2- atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom.