Materials Data on Sn2N2O by Materials Project

Abstract

Sn2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four equivalent SnN4 tetrahedra and edges with six SnN4O2 octahedra. All Sn–N bond lengths are 2.21 Å. Both Sn–O bond lengths are 2.12 Å. In the second Sn4+ site, Sn4+ is bonded to four N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four equivalent SnN4 tetrahedra and edges with six SnN4O2 octahedra. There are a spread of Sn–N bond distances ranging from 2.20–2.22 Å. Both Sn–O bond lengths are 2.13 Å. In the third Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.10 Å) and two longer (2.12 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted corner and edge-sharing NSn4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms.