Materials Data on Ba3GeO5 by Materials Project

Abstract

Ba3GeO5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ba2+ atoms to form distorted corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom.