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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Co 3 Ga 2 Ge 5 : Probing site mixing of the Ru 3 Sn 7 structure type with elements difficult to distinguish by diffraction

Co 3 Ga 2 Ge 5 was synthesized through arc-melting stoichiometric ratios of the elements, and a Ru 3 Sn 7 -type structure was confirmed by X-ray diffraction. Because Co 3 Ga 2 Ge 5 contains Ga and Ge, which have very similar X-ray and neutron scattering factors, any Ga/Ge crystallographic site preference cannot be determined with diffraction alone. The purpose of this study is to highlight the importance of using multiple techniques to characterize otherwise structurally ambiguous intermetallic compounds. Here, we utilize 71 Ga nuclear magnetic resonance spectroscopy and an analysis of the X-ray absorption fine structure to clarify the amount of Ga/Ge site mixing. Our combined use of X-ray diffraction and spectroscopy provides a comprehensive structural analysis of Ga site mixing across the Ge crystallographic sites, enhancing the understanding of the structure and properties of Co 3 Ga 2 Ge 5 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCo4Ge3 by Materials Project

Co4GaGe3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to one Ga and six equivalent Ge atoms. The Co–Ga bond length is 2.44 Å. There are three shorter (2.39 Å) and three longer (2.61 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ga and five equivalent Ge atoms. There are one shorter (2.44 Å) and one longer (2.59 Å) Co–Ga bond lengths. There are a spread of Co–Ge bond distances ranging from 2.37–2.62 Å. Ga is bonded in a 7-coordinate geometry to seven Co and six equivalent Ge atoms. All Ga–Ge bond lengths are 2.86 Å. Ge is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Co4Ge by Materials Project

Co4Ga3Ge crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to six equivalent Ga and one Ge atom. There are three shorter (2.45 Å) and three longer (2.58 Å) Co–Ga bond lengths. The Co–Ge bond length is 2.35 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to five equivalent Ga and two equivalent Ge atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.60 Å. There are one shorter (2.40 Å) and one longer (2.60 Å) Co–Ge bond lengths. Ga is bonded in a 7-coordinate geometry to seven Co and two equivalent Ge atoms. Both Ga–Ge bond lengths are 2.90 Å. Ge is bonded in a 7-coordinate geometry to seven Co and six equivalent Ga atoms.

36 MATERIALS SCIENCE↗