Materials Data on Ca13(Ge11Au25)2 by Materials Project

Abstract

Ca13(Au25Ge11)2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Au and twelve equivalent Ge atoms. All Ca–Au bond lengths are 3.67 Å. All Ca–Ge bond lengths are 3.68 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au and four Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.32 Å. There are a spread of Ca–Ge bond distances ranging from 3.31–3.35 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to three equivalent Ca, three Au, and three Ge atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.08 Å. There are a spread of Au–Ge bond distances ranging from 2.67–2.89 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Ca, three equivalent Au, and four Ge atoms. There are three shorter (2.63 Å) and one longer (2.80 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Au, and two equivalent Ge atoms. All Au–Au bond lengths are 3.01 Å. Both Au–Ge bond lengths are 2.84 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to three equivalent Ca, seven Au, and two equivalent Ge atoms. The Au–Au bond length is 2.91 Å. There are one shorter (2.65 Å) and one longer (2.74 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ca and eight Au atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Au atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Au atoms.