Materials Data on BaGe4O9 by Materials Project

Abstract

BaGe4O9 crystallizes in the trigonal P3 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 2.77–3.28 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.77 Å) and two longer (1.81 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms.