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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaGe3 by Materials Project

BaGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Ge atoms to form a mixture of distorted corner and face-sharing BaGe12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.60 Å) Ba–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to four equivalent Ba and six equivalent Ge atoms. There are two shorter (2.61 Å) and four longer (3.03 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe3 by Materials Project

BaGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.51–3.70 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.47 Å) and eight longer (3.51 Å) Ba–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ba and five Ge atoms. There are one shorter (2.54 Å) and four longer (2.83 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ba and five Ge atoms. There are one shorter (2.53 Å) and two longer (2.88 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗