Materials Data on AsS(BrF2)3 by Materials Project

Abstract

AsS(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AsS(BrF2)3 sheet oriented in the (1, 0, 0) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 6-coordinate geometry to three Br1+ and three F1- atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 3.01–3.39 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom.