Materials Data on VH3O4 by Materials Project

Abstract

VO4H3 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of eight water molecules and one V(OH)3 framework. In the V(OH)3 framework, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–O bond distances ranging from 1.98–2.00 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. The O–H bond length is 0.98 Å.