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DOE OSTI2020

Materials Data on CaSbAu by Materials Project

CaAuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Au1+ and six equivalent Sb3- atoms to form a mixture of distorted edge and face-sharing CaSb6Au6 cuboctahedra. All Ca–Au bond lengths are 3.41 Å. All Ca–Sb bond lengths are 3.41 Å. Au1+ is bonded in a trigonal planar geometry to six equivalent Ca2+ and three equivalent Sb3- atoms. All Au–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca2SbAu by Materials Project

Ca2AuSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to four equivalent Au1- and four equivalent Sb3- atoms. All Ca–Au bond lengths are 3.26 Å. All Ca–Sb bond lengths are 3.26 Å. Au1- is bonded in a body-centered cubic geometry to eight equivalent Ca2+ atoms. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗