Materials Data on Ce2Si3Rh by Materials Project

Abstract

Ce2RhSi3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to twelve equivalent Si4- atoms to form CeSi12 cuboctahedra that share edges with twelve equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with six equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.12 Å. In the second Ce4+ site, Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with eight equivalent CeSi8 hexagonal bipyramids, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with two equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.14 Å. Rh4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Rh–Si bond lengths are 2.38 Å. Si4- is bonded in a 1-coordinate geometry to six Ce4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.35 Å.