Materials Data on Ba3Te2O9 by Materials Project

Abstract

Ba3Te2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.82 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent TeO6 octahedra. There are six shorter (2.90 Å) and six longer (2.99 Å) Ba–O bond lengths. Te6+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one TeO6 octahedra. There is three shorter (1.89 Å) and three longer (2.08 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Te6+ atoms.