Materials Data on Ba8Ge43 by Materials Project

Abstract

Ba8Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.52–3.89 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.50–3.89 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent GeBa4Ge4 tetrahedra, corners with four equivalent GeBa2Ge3 trigonal bipyramids, and faces with two equivalent GeBa2Ge3 trigonal bipyramids. There are two shorter (2.57 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.47 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.53 Å) and three longer (2.61 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.60 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.48–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.62 Å. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to two Ba and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. In the ninth Ge site, Ge is bonded to two Ba and three Ge atoms to form distorted GeBa2Ge3 trigonal bipyramids that share corners with two equivalent GeBa4Ge4 tetrahedra, corners with two equivalent GeBa2Ge3 trigonal bipyramids, and a faceface with one GeBa4Ge4 tetrahedra.