Materials Data on Sb3As2S14(IF8)3 by Materials Project

Abstract

Sb3As2S14(IF8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb+3.67+ site, Sb+3.67+ 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. As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.77 Å) and one longer (1.78 Å) As–F bond length. There are seven inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a 5-coordinate geometry to two S+0.86- and three F1- atoms. There are one shorter (2.00 Å) and one longer (2.13 Å) S–S bond lengths. There are a spread of S–F bond distances ranging from 3.20–3.48 Å. In the second S+0.86- site, S+0.86- is bonded in a 5-coordinate geometry to two S+0.86- and three F1- atoms. There are one shorter (2.00 Å) and one longer (2.12 Å) S–S bond lengths. There are a spread of S–F bond distances ranging from 3.27–3.57 Å. In the third S+0.86- site, S+0.86- is bonded in a 2-coordinate geometry to two S+0.86- and one F1- atom. There are one shorter (1.90 Å) and one longer (2.43 Å) S–S bond lengths. The S–F bond length is 2.88 Å. In the fourth S+0.86- site, S+0.86- is bonded in a 4-coordinate geometry to two S+0.86- and two F1- atoms. There are one shorter (3.25 Å) and one longer (3.53 Å) S–F bond lengths. In the fifth S+0.86- site, S+0.86- is bonded in a 6-coordinate geometry to two S+0.86-, one I5+, and three F1- atoms. The S–S bond length is 2.33 Å. The S–I bond length is 2.65 Å. There are a spread of S–F bond distances ranging from 3.13–3.40 Å. In the sixth S+0.86- site, S+0.86- is bonded in a 6-coordinate geometry to two S+0.86-, one I5+, and three F1- atoms. The S–I bond length is 2.34 Å. There are a spread of S–F bond distances ranging from 2.97–3.52 Å. In the seventh S+0.86- site, S+0.86- is bonded in a 8-coordinate geometry to two S+0.86-, one I5+, and five F1- atoms. The S–I bond length is 3.42 Å. There are a spread of S–F bond distances ranging from 3.28–3.55 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted bent 150 degrees geometry to two S+0.86- and one F1- atom. The I–F bond length is 2.89 Å. In the second I5+ site, I5+ is bonded in a linear geometry to two equivalent S+0.86- atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.67+, two S+0.86-, and one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and one S+0.86- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and two S+0.86- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and two S+0.86- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S+0.86- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and two S+0.86- atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S+0.86- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and three S+0.86- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S+0.86- atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.67+ and three S+0.86- atoms.