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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCu9Ge4 by Materials Project

BaCu9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Ge atoms. There are eight shorter (3.47 Å) and eight longer (3.50 Å) Ba–Cu bond lengths. All Ba–Ge bond lengths are 3.45 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ba, six Cu, and four equivalent Ge atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.77 Å. There are a spread of Cu–Ge bond distances ranging from 2.52–2.62 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ba, six Cu, and four equivalent Ge atoms. There are three shorter (2.53 Å) and one longer (2.77 Å) Cu–Cu bond lengths. There are two shorter (2.63 Å) and two longer (2.67 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.57 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Ba, nine Cu, and one Ge atom. The Ge–Ge bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cu3Ge20 by Materials Project

Ba4Cu3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.60 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.43 Å) and twelve longer (3.66 Å) Ba–Ge bond lengths. Cu is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and three Ge atoms. There are two shorter (2.55 Å) and one longer (2.58 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. The Ge–Ge bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuGe by Materials Project

BaCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing BaCu6Ge6 cuboctahedra. All Ba–Cu bond lengths are 3.52 Å. All Ba–Ge bond lengths are 3.52 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.47 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗