Materials Data on Ca3Ge4Au7 by Materials Project

Abstract

Ca3Au7Ge4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first 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 3.13–3.41 Å. There are a spread of Ca–Ge bond distances ranging from 3.18–3.41 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six Au and two equivalent Ge atoms. There are two shorter (3.13 Å) and four longer (3.28 Å) Ca–Au bond lengths. Both Ca–Ge bond lengths are 3.15 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, four Au, and three Ge atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.82 Å) and two longer (2.84 Å) Au–Ge bond lengths. 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 one shorter (2.96 Å) and one longer (2.98 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.58 Å. In the third Au site, Au is bonded to four equivalent Ca, six Au, and two equivalent Ge atoms to form distorted face-sharing AuCa4Ge2Au6 cuboctahedra. Both Au–Ge bond lengths are 2.74 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, one Au, and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.79 Å) Au–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to three equivalent Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.