Materials Data on Ta2O5 by Materials Project

Abstract

Ta2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Ta–O bond distances ranging from 1.86–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms.