Materials Data on SbSNF5 by Materials Project

Abstract

NSSbF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four SbF5 ribbons oriented in the (1, 0, 0) direction. In each SbF5 ribbon, there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.76 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb3+ atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.