Materials Data on Ge11N11O5 by Materials Project

Abstract

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–N bond length. There are two shorter (1.95 Å) and one longer (2.14 Å) Ge–O bond lengths. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN3O tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.96 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ge–N bond lengths are 1.91 Å. The Ge–O bond length is 1.93 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. All Ge–N bond lengths are 1.90 Å. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.04 Å. The Ge–O bond length is 1.95 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with six GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Ge–N bond lengths. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Ge–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge+3.91+ atoms.