Materials Data on Sb2(I3N)3 by Materials Project
Sb2(NI3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Sb–I bond distances ranging from 2.82–3.15 Å. In the second Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Sb–I bond distances ranging from 2.81–3.21 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.39–4.00 Å. In the second N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.50–3.95 Å. In the third N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.26–3.94 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Sb5+ and two N+0.33- atoms. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the ninth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms.