Materials Data on Ba(TeO3)2 by Materials Project

Abstract

BaTe2O6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.07 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.95 Å) and two longer (1.97 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are one shorter (1.85 Å) and four longer (2.15 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te5+ atom.