Materials Data on Sn3IF5 by Materials Project

Abstract

Sn3IF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one I1- and three F1- atoms. The Sn–I bond length is 3.47 Å. There are one shorter (2.21 Å) and two longer (2.22 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one I1- and three F1- atoms. The Sn–I bond length is 3.48 Å. There are a spread of Sn–F bond distances ranging from 2.20–2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent I1- and four F1- atoms. There are one shorter (3.56 Å) and one longer (3.58 Å) Sn–I bond lengths. There are a spread of Sn–F bond distances ranging from 2.22–2.55 Å. I1- is bonded in a 2-coordinate geometry to four Sn2+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.72–3.89 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ and one I1- atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ and one I1- atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ and one I1- atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ and one I1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn2+ and two equivalent I1- atoms.