Materials Data on Cr3Ru3C2 by Materials Project

Abstract

Cr3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent C atoms. All Cr–Ru bond lengths are 2.66 Å. All Cr–C bond lengths are 1.92 Å. In the second Cr site, Cr is bonded to six equivalent C atoms to form edge-sharing CrC6 octahedra. All Cr–C bond lengths are 2.03 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to three equivalent Cr and three equivalent Ru atoms to form distorted RuCr3Ru3 cuboctahedra that share corners with nine RuCr3Ru3 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with fifteen RuCr3Ru3 cuboctahedra, and a faceface with one CCr6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ru–Ru bond lengths are 2.72 Å. In the second Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with eighteen RuCr3Ru3 cuboctahedra, edges with eighteen RuCr3Ru3 cuboctahedra, and faces with six equivalent RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. C is bonded to six Cr atoms to form CCr6 octahedra that share corners with six equivalent RuCr3Ru3 cuboctahedra, corners with three equivalent CCr6 octahedra, edges with nine equivalent CCr6 octahedra, and a faceface with one RuCr3Ru3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.