Materials Data on SbIrXeF12 by Materials Project

Abstract

XeIrSbF12 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four XeIrSbF12 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.30 Å) Xe–F bond lengths. Ir is bonded to six F atoms to form IrF6 octahedra that share a cornercorner with one SbF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ir–F bond distances ranging from 1.87–2.03 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one IrF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are five shorter (1.90 Å) and one longer (2.14 Å) Sb–F bond lengths. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Xe 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 single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Ir and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Ir atom. In the tenth F site, F is bonded in a single-bond geometry to one Ir atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ir atom. In the twelfth F site, F is bonded in a single-bond geometry to one Ir atom.