Materials Data on AsSe(IF2)3 by Materials Project

Abstract

AsSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 3.38–3.77 Å. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Se4+ and two F1- atoms. There are one shorter (2.84 Å) and one longer (3.70 Å) I–F bond lengths. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.