Materials Data on CaGa3Pt by Materials Project

Abstract

CaPtGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Pt and twelve Ga atoms. All Ca–Pt bond lengths are 3.27 Å. There are a spread of Ca–Ga bond distances ranging from 3.22–3.54 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent Ca, two equivalent Pt, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ca, one Pt, and four equivalent Ga atoms.