Materials Data on V2PH10C2N2O8F by Materials Project

Abstract

V2PO8F(CH3NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight methylammonium molecules and one V2PO8F framework. In the V2PO8F framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.63–2.08 Å. The V–F bond length is 2.49 Å. In the second V4+ site, V4+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. The V–F bond length is 1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. F1- is bonded in a distorted single-bond geometry to two V4+ atoms.