Materials Data on Ta2BeO6 by Materials Project

Abstract

BeTa2O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.58 Å. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.