Materials Data on ZrGe3N2O9 by Materials Project

Abstract

Zr(GeO3)3N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four ammonia molecules and one Zr(GeO3)3 framework. In the Zr(GeO3)3 framework, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. All Zr–O bond lengths are 2.10 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 corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ 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.