Materials Data on H2W2O7 by Materials Project

Abstract

H2W2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the second W6+ site, W6+ is bonded to seven O2- atoms to form corner-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.96–2.10 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 0.98 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent W6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent W6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W6+ atoms.