Materials Data on Ca4Ge3Au5 by Materials Project

Abstract

Ca4Au5Ge3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to seven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.16–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.23 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to eight Au and four Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.08–3.51 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.28 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to nine Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.39 Å. There are one shorter (3.32 Å) and two longer (3.46 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.22 Å. There are a spread of Ca–Ge bond distances ranging from 3.20–3.37 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca, three Au, and one Ge atom. There are two shorter (2.79 Å) and one longer (2.82 Å) Au–Au bond lengths. The Au–Ge bond length is 2.83 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. The Au–Au bond length is 3.14 Å. There are two shorter (2.65 Å) and one longer (2.70 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca, two Au, and two equivalent Ge atoms. The Au–Au bond length is 3.09 Å. Both Au–Ge bond lengths are 2.60 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to six Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.63 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. There are one shorter (2.63 Å) and two longer (2.67 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 six Ca, three Au, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Ca, three Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Au atoms.