Materials Data on MnV2P2(H4O7)2 by Materials Project

Abstract

V2MnP2(H2O5)2(H2O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four water molecules and one V2MnP2(H2O5)2 ribbon oriented in the (1, 1, 0) direction. In the V2MnP2(H2O5)2 ribbon, V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.92 Å. Mn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.40 Å) Mn–O bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.60–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Mn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one V4+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom.