Materials Data on AgSb3IF24 by Materials Project

Abstract

AgSb3F18IF6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four IF6 clusters and two AgSb3F18 ribbons oriented in the (0, 0, 1) direction. In each IF6 cluster, I is bonded in an octahedral geometry to six F atoms. There is two shorter (1.82 Å) and four longer (1.83 Å) I–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In each AgSb3F18 ribbon, Ag is bonded to six F atoms to form AgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ag–F bond distances ranging from 2.13–2.42 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.90 Å) and two longer (1.99 Å) Sb–F bond length. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Ag and one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Ag and one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Ag and one Sb atom.