Materials Data on Sn2C6N2O17 by Materials Project

Abstract

(Sn2(C2O5)3)2N2(NO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules, four nitrous acid molecules, and one Sn2(C2O5)3 framework. In the Sn2(C2O5)3 framework, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.25 Å. In the second Sn4+ site, Sn4+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.33–2.55 Å. There are four 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 (1.24 Å) and one longer (1.30 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth 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 (1.28 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (2.60 Å) O–O bond length. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+, one C4+, and one O2- atom. The O–O bond length is 2.92 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three O2- atoms.