Materials Data on TeAs(IF2)3 by Materials Project

AsTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.92 Å) and one longer (2.93 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.10 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and two F1- atoms. There are one shorter (3.15 Å) and one longer (3.63 Å) I–F bond lengths. 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+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+, one Te4+, and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.