Materials Data on Ca3Ge3Au8 by Materials Project

Abstract

Ca3Au8Ge3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to eleven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.18–3.73 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.37 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eleven Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.45 Å. There are two shorter (3.22 Å) and one longer (3.42 Å) Ca–Ge bond lengths. In the third Ca site, Ca is bonded in a 8-coordinate geometry to ten Au and two equivalent Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.63 Å. Both Ca–Ge bond lengths are 3.20 Å. In the fourth 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 3.17–3.64 Å. There are nine inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.91–2.99 Å. Both Au–Ge bond lengths are 2.60 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.01 Å. Both Au–Ge bond lengths are 2.58 Å. In the third Au site, Au is bonded in a 1-coordinate geometry to five Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.80 Å. There are one shorter (2.55 Å) and two longer (2.81 Å) Au–Ge bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and one Ge atom. The Au–Au bond length is 2.87 Å. The Au–Ge bond length is 2.53 Å. In the fifth Au site, Au is bonded to four Ca, five Au, and three Ge atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Ge3Au5 cuboctahedra. Both Au–Au bond lengths are 3.01 Å. There are one shorter (2.78 Å) and two longer (2.87 Å) Au–Ge bond lengths. In the sixth Au site, Au is bonded to four Ca, seven Au, and one Ge atom to form a mixture of distorted face, edge, and corner-sharing AuCa4GeAu7 cuboctahedra. There are two shorter (2.93 Å) and two longer (3.00 Å) Au–Au bond lengths. The Au–Ge bond length is 2.81 Å. In the seventh Au site, Au is bonded to four equivalent Ca and eight Au atoms to form face-sharing AuCa4Au8 cuboctahedra. Both Au–Au bond lengths are 2.79 Å. In the eighth Au site, Au is bonded in a distorted linear geometry to four equivalent Ca, six Au, and two equivalent Ge atoms. Both Au–Ge bond lengths are 2.70 Å. In the ninth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to three Ca and five Au atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.