Materials Data on Ce3Ga4Cl by Materials Project

Abstract

Ce3Ga4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to eight equivalent Ga and two equivalent Cl atoms. There are a spread of Ce–Ga bond distances ranging from 3.11–3.41 Å. Both Ce–Cl bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a distorted linear geometry to eight equivalent Ga and two equivalent Cl atoms. All Ce–Ga bond lengths are 3.14 Å. Both Ce–Cl bond lengths are 2.78 Å. Ga is bonded in a 9-coordinate geometry to six Ce and three equivalent Ga atoms. There are two shorter (2.62 Å) and one longer (2.71 Å) Ga–Ga bond lengths. Cl is bonded to six Ce atoms to form corner-sharing ClCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.