Materials Data on CoSb3XeF23 by Materials Project

Abstract

XeF5CoSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CoSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe 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 Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the CoSb3F18 framework, there are two inequivalent Co sites. In the first Co site, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Co–F bond distances ranging from 2.06–2.08 Å. In the second Co site, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are four shorter (2.06 Å) and two longer (2.08 Å) Co–F bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Co and 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 bent 150 degrees geometry to one Co and 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 bent 150 degrees geometry to one Co and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.