Materials Data on Ge2N2O by Materials Project

Abstract

Ge2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Ge–N bond lengths are 1.90 Å. In the second Ge4+ site, Ge4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.95 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4 tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.03 Å. Both Ge–O bond lengths are 1.93 Å. In the fourth Ge4+ site, Ge4+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 1.99–2.02 Å. Both Ge–O bond lengths are 1.94 Å. In the fifth Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.89 Å) and three longer (1.92 Å) Ge–N bond length. In the sixth Ge4+ site, Ge4+ is bonded to six equivalent N3- atoms to form GeN6 octahedra that share corners with six equivalent GeN4 tetrahedra and edges with six equivalent GeN4O2 octahedra. All Ge–N bond lengths are 2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge4+ atoms. In the third N3- site, N3- is bonded to four Ge4+ atoms to form a mixture of distorted edge and corner-sharing NGe4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ge4+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge4+ atoms.