Materials Data on SbS7IF6 by Materials Project

Abstract

(S)6SbSIF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twenty-four hydrogen sulfide molecules and two SbSIF6 ribbons oriented in the (0, 0, 1) direction. In each SbSIF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.87–3.65 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.