Materials Data on Ta2H4O7 by Materials Project

Abstract

H4OTa2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–2.12 Å. There are three 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 0.97 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. Both H–O bond lengths are 1.23 Å. In the third 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 equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three H1+ atoms.