Materials Data on Ba4Cd11Ge12 by Materials Project

Abstract

Ba4Cd11Ge12 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Cd and twelve equivalent Ge atoms. All Ba–Cd bond lengths are 3.70 Å. All Ba–Ge bond lengths are 3.81 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Cd and eight equivalent Ge atoms. All Ba–Cd bond lengths are 4.12 Å. All Ba–Ge bond lengths are 3.86 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to one Ba, one Cd, and three equivalent Ge atoms. The Cd–Cd bond length is 2.68 Å. All Cd–Ge bond lengths are 2.75 Å. In the second Cd site, Cd is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing CdBa4Ge4 tetrahedra. All Cd–Ge bond lengths are 2.79 Å. Ge is bonded in a 4-coordinate geometry to three Ba, three Cd, and one Ge atom. The Ge–Ge bond length is 2.45 Å.