Materials Data on Cr20(WC2)3 by Materials Project

Abstract

Cr20(WC2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All W–Cr bond lengths are 2.60 Å. In the second W site, W is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All W–Cr bond lengths are 2.50 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to one W and three equivalent C atoms to form a mixture of distorted corner and edge-sharing CrWC3 tetrahedra. All Cr–C bond lengths are 2.10 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. Both Cr–C bond lengths are 2.15 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.