Materials Data on BaGe2 by Materials Project

Abstract

BaGe2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba is bonded to twelve Ge atoms to form a mixture of edge and face-sharing BaGe12 cuboctahedra. There are four shorter (3.47 Å) and eight longer (3.63 Å) Ba–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths.