Materials Data on Sn2N2O by Materials Project

Abstract

Sn2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Sn4+ sites. In the first 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°. All Sn–N bond lengths are 2.11 Å. In the second Sn4+ site, Sn4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SnN3O3 octahedra that share corners with three equivalent SnN4 tetrahedra and edges with six SnN4O2 octahedra. All Sn–N bond lengths are 2.20 Å. All Sn–O bond lengths are 2.13 Å. In the third 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 SnN3O3 octahedra. All Sn–N bond lengths are 2.22 Å. Both Sn–O bond lengths are 2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four SnN4 tetrahedra and edges with six SnN3O3 octahedra. There are two shorter (2.19 Å) and two longer (2.21 Å) Sn–N bond lengths. Both Sn–O bond lengths are 2.12 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.10 Å) and three longer (2.13 Å) Sn–N bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent SnN4 tetrahedra and edges with six equivalent SnN4O2 octahedra. All Sn–N bond lengths are 2.21 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 Sn4+ atoms. In the second N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn4+ atoms.