Materials Data on KGaGe3O8 by Materials Project

Abstract

KGaGe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.36 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.85 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ge4+ atoms.