Materials Data on CuSb3XeF23 by Materials Project

Abstract

XeF5CuSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CuSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.97 Å. 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 CuSb3F18 framework, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Cu–F bond distances ranging from 1.93–2.25 Å. In the second Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Cu–F bond distances ranging from 1.94–2.13 Å. 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 CuF6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Cu 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 Cu 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 Cu 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 Cu 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 Cu 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 linear geometry to one Cu 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.