Materials Data on SnC4N3O7 by Materials Project

Abstract

CN3Sn2C3(NO2)3(CO2)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight carbon dioxide molecules; two diaziridinimine molecules; and one Sn2C3(NO2)3 ribbon oriented in the (0, 0, 1) direction. In the Sn2C3(NO2)3 ribbon, there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.70 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.71 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+1.67- atoms. There is one shorter (1.17 Å) and one longer (1.36 Å) C–N bond length. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.67- site, N+1.67- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.67- atom. The N–N bond length is 1.20 Å. In the third N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to one N+1.67- and one O2- atom. The N–O bond length is 3.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+, one N+1.67-, and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one O2- atom.