Materials Data on Ba6Ge25 by Materials Project

Abstract

Ba6Ge25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to nineteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.75 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to twelve Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.40–3.99 Å. In the third Ba site, Ba is bonded in a distorted body-centered cubic geometry to eight Ge atoms. There are six shorter (3.48 Å) and two longer (3.99 Å) Ba–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ba and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Ba and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to three Ba and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a distorted trigonal bipyramidal geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Ba and four Ge atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Ba and four Ge atoms. The Ge–Ge bond length is 2.64 Å.