Materials Data on Ba3(Ge2C)2 by Materials Project

Abstract

Ba3Ge4C2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to two equivalent Ge and three equivalent C atoms to form a mixture of distorted edge and corner-sharing BaGe2C3 trigonal bipyramids. Both Ba–Ge bond lengths are 3.22 Å. There are a spread of Ba–C bond distances ranging from 2.85–3.03 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. There are four shorter (3.70 Å) and four longer (3.79 Å) Ba–Ge bond lengths. Ge is bonded in a 1-coordinate geometry to three Ba and three equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.66 Å. C is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one C atom. The C–C bond length is 1.27 Å.