DOE OSTI2020
Ca2(Au3Zn)3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to three Ca, six Au, and two equivalent Zn atoms. There are a spread of Au–Au bond distances ranging from 2.85–2.93 Å. Both Au–Zn bond lengths are 2.93 Å. In the second Au site, Au is bonded in a 11-coordinate geometry to three Ca, four Au, and four Zn atoms. There are two shorter (2.81 Å) and two longer (2.84 Å) Au–Au bond lengths. All Au–Zn bond lengths are 2.91 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to three Ca, four Au, and four Zn atoms. Both Au–Au bond lengths are 2.81 Å. All Au–Zn bond lengths are 2.91 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, five Au, and three Zn atoms. There are a spread of Au–Au bond distances ranging from 2.85–2.95 Å. There are a spread of Au–Zn bond distances ranging from 2.78–2.93 Å. In the fifth Au site, Au is bonded in a linear geometry to eight Au and two equivalent Zn atoms. Both Au–Zn bond lengths are 2.69 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to eight Au and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.69 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to eight Au and two equivalent Zn atoms.