Materials Data on CaIn4Pd by Materials Project

Abstract

CaPdIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to two equivalent Pd and eleven In atoms. Both Ca–Pd bond lengths are 3.34 Å. There are a spread of Ca–In bond distances ranging from 3.27–3.66 Å. Pd is bonded in a 9-coordinate geometry to two equivalent Ca and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.83 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Ca, three equivalent Pd, and one In atom. The In–In bond length is 3.11 Å. In the second In site, In is bonded in a distorted linear geometry to one Ca, one Pd, and four equivalent In atoms. All In–In bond lengths are 3.16 Å. In the third In site, In is bonded in a distorted q6 geometry to four equivalent Ca and six In atoms.