Materials Data on Sn5C8Se10N2O by Materials Project

Abstract

Sn5C8N2Se10O crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to four equivalent Se2- atoms. All Sn–Se bond lengths are 3.13 Å. In the second Sn4+ site, Sn4+ is bonded in a 1-coordinate geometry to three Se2- and one O2- atom. There are a spread of Sn–Se bond distances ranging from 2.60–3.31 Å. The Sn–O bond length is 2.33 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.48 Å. The C–Se bond length is 1.85 Å. In the second C1+ site, C1+ is bonded in a 1-coordinate geometry to one C1+, one N3-, and one Se2- atom. The C–C bond length is 1.33 Å. The C–N bond length is 1.51 Å. The C–Se bond length is 1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent C1+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent C1+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sn4+ and one C1+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Sn4+ and one C1+ atom. O2- is bonded in a distorted tetrahedral geometry to four equivalent Sn4+ atoms.