Materials Data on V3P2H12C3N2O15 by Materials Project

Abstract

V3P2O15CH2(CH3NH2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methane molecules, eight methylammonium molecules, and one V3P2O15 framework. In the V3P2O15 framework, there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–O bond distances ranging from 1.60–1.96 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms.