Materials Data on GaGe5H6C4NO12 by Materials Project

Abstract

GaGe5O12C4NH6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two 1,1-dimethylaziridinium molecules and one GaGe5O12 framework. In the GaGe5O12 framework, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. All Ga–O bond lengths are 1.84 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 1.73–1.80 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 1.72–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.