Materials Data on SnC3(I4N3)2 by Materials Project

Abstract

SnC3(N3I4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn4+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Sn–I bond distances ranging from 2.79–3.58 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and five I1- atoms. There are a spread of N–I bond distances ranging from 3.22–3.92 Å. In the second N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 3.50 Å. In the third N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.46–3.87 Å. In the fourth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.65–3.80 Å. In the fifth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and five I1- atoms. There are a spread of N–I bond distances ranging from 3.17–3.97 Å. In the sixth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.36–3.88 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four N+1.33- and one I1- atom. The I–I bond length is 2.69 Å. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two N+1.33- and one I1- atom. The I–I bond length is 2.68 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four N+1.33- and one I1- atom. The I–I bond length is 2.71 Å. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to four N+1.33- and one I1- atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Sn4+ and one N+1.33- atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Sn4+, three N+1.33-, and one I1- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Sn4+, three N+1.33-, and one I1- atom.