Materials Data on BaGe2B by Materials Project

Abstract

BaBGe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to four equivalent B and ten Ge atoms. All Ba–B bond lengths are 3.09 Å. There are four shorter (3.09 Å) and six longer (3.57 Å) Ba–Ge bond lengths. B is bonded to four equivalent Ba atoms to form BBa4 tetrahedra that share corners with four equivalent GeBa4Ge4 tetrahedra, corners with twelve equivalent BBa4 tetrahedra, and edges with six equivalent GeBa4Ge4 tetrahedra. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ba and four equivalent Ge atoms to form GeBa4Ge4 tetrahedra that share corners with four equivalent BBa4 tetrahedra, edges with six equivalent BBa4 tetrahedra, and edges with twelve equivalent GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 3.09 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six equivalent Ba and four equivalent Ge atoms.