Materials Data on CuSb2(XeF8)2 by Materials Project

Abstract

CuSb2(XeF8)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSb2(XeF8)2 ribbons oriented in the (1, 0, 0) direction. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.17 Å) Xe–F bond lengths. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Cu–F bond distances ranging from 1.89–2.13 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Sb–F bond distances ranging from 1.91–1.97 Å. There are eight 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 bent 150 degrees geometry to one Cu and 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 linear geometry to one Xe and one Cu 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.