Materials Data on Ca3InAu3 by Materials Project
Ca3Au3In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six Au and three equivalent In atoms. There are a spread of Ca–Au bond distances ranging from 3.18–3.27 Å. There are two shorter (3.42 Å) and one longer (3.63 Å) Ca–In bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Ca–Au bond distances ranging from 3.04–3.14 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.11–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Ca and three equivalent In atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to six Ca, two equivalent Au, and one In atom. Both Au–Au bond lengths are 2.88 Å. The Au–In bond length is 2.84 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Ca and two equivalent Au atoms. Both Au–Au bond lengths are 2.96 Å. In is bonded in a 12-coordinate geometry to three equivalent Ca and four Au atoms.