Materials Data on Ca4In3Au10 by Materials Project

Abstract

Ca4Au10In3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.13 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eleven Au atoms. There are a spread of Ca–Au bond distances ranging from 2.96–3.50 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to four Ca, four Au, and three In atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.19 Å. There are a spread of Au–In bond distances ranging from 2.85–3.22 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to five Ca and five Au atoms. There are one shorter (2.82 Å) and two longer (2.93 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four Ca, four Au, and three In atoms. The Au–Au bond length is 3.17 Å. There are a spread of Au–In bond distances ranging from 2.93–3.08 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Au atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms.