Materials Data on Ce2FeRu3 by Materials Project

Abstract

Ce2Ru3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Ru, and three equivalent Fe atoms. There are one shorter (3.05 Å) and three longer (3.30 Å) Ce–Ce bond lengths. There are three shorter (2.91 Å) and six longer (3.14 Å) Ce–Ru bond lengths. All Ce–Fe bond lengths are 3.20 Å. Ru is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Fe atoms to form distorted RuCe6Fe2Ru4 cuboctahedra that share corners with four equivalent FeCe6Ru6 cuboctahedra, corners with fourteen equivalent RuCe6Fe2Ru4 cuboctahedra, edges with six equivalent RuCe6Fe2Ru4 cuboctahedra, faces with six equivalent FeCe6Ru6 cuboctahedra, and faces with twelve equivalent RuCe6Fe2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.74 Å. Both Ru–Fe bond lengths are 2.54 Å. Fe is bonded to six equivalent Ce and six equivalent Ru atoms to form distorted FeCe6Ru6 cuboctahedra that share corners with six equivalent FeCe6Ru6 cuboctahedra, corners with twelve equivalent RuCe6Fe2Ru4 cuboctahedra, edges with six equivalent FeCe6Ru6 cuboctahedra, and faces with eighteen equivalent RuCe6Fe2Ru4 cuboctahedra.