Materials Data on SnCI3N2 by Materials Project

SnCN2I3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Sn–I bond distances ranging from 2.95–3.04 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.23 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are one shorter (3.34 Å) and two longer (3.48 Å) N–I bond lengths. In the second N+2.50- site, N+2.50- 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 3.56–3.62 Å. In the third N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are three shorter (3.53 Å) and one longer (3.81 Å) N–I bond lengths. In the fourth N+2.50- site, N+2.50- 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 3.48–3.81 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sn4+ and four N+2.50- atoms to form distorted corner-sharing ISn2N4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sn4+ and one N+2.50- atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms.