DOI: 10.17188/1753019
title: Materials Data on Ca6Ge7Au15 by Materials Project

description: Ca6Au15Ge7 is beta Plutonium-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eleven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.72 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.36 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.13–3.41 Å. There are a spread of Ca–Ge bond distances ranging from 3.15–3.37 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to eleven Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.12–3.49 Å. There are two shorter (3.21 Å) and one longer (3.40 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.41 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to ten Au and two Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.68 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ca–Ge bond lengths. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eleven Au and one Ge atom. There are a spread of Ca–Au bond distances ranging from 3.09–3.71 Å. The Ca–Ge bond length is 3.15 Å. There are fifteen inequivalent Au sites. In the first Au site, Au is bonded in a 2-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are three shorter (2.94 Å) and one longer (2.99 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.58 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 2.91–2.96 Å. Both Au–Ge bond lengths are 2.60 Å. In the third 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 2.91–2.98 Å. Both Au–Ge bond lengths are 2.58 Å. In the fourth 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 2.94–3.01 Å. Both Au–Ge bond lengths are 2.57 Å. In the fifth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.78 Å. There are one shorter (2.56 Å) and two longer (2.80 Å) Au–Ge bond lengths. In the sixth 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 2.81 Å. There are one shorter (2.54 Å) and two longer (2.80 Å) Au–Ge bond lengths. In the seventh Au site, Au is bonded in a 3-coordinate geometry to four Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.81 Å. There are one shorter (2.54 Å) and two longer (2.75 Å) Au–Ge bond lengths. In the eighth 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 2.86 Å. The Au–Ge bond length is 2.53 Å. In the ninth Au site, Au is bonded in a 1-coordinate geometry to four Ca, seven Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.82–3.02 Å. The Au–Ge bond length is 2.68 Å. In the tenth Au site, Au is bonded in a distorted linear geometry to four Ca, six Au, and two Ge atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Au–Ge bond lengths. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Au–Ge bond lengths. In the twelfth Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.81 Å) and two longer (2.86 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.76 Å) and two longer (2.89 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded to four Ca, seven Au, and one Ge atom to form distorted face-sharing AuCa4GeAu7 cuboctahedra. Both Au–Au bond lengths are 2.93 Å. The Au–Ge bond length is 2.81 Å. In the fifteenth 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 2.61 Å. There are seven 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 2.67 Å. In the third 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 2.70 Å. In the fourth 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 2.65 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.