Materials Data on Mo3Ru3C2 by Materials Project
Mo3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent C atoms. All Mo–Ru bond lengths are 2.76 Å. All Mo–C bond lengths are 2.09 Å. In the second Mo site, Mo is bonded to six equivalent C atoms to form edge-sharing MoC6 octahedra. All Mo–C bond lengths are 2.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to three equivalent Mo and nine Ru atoms to form RuMo3Ru9 cuboctahedra that share corners with nine equivalent RuMo3Ru9 cuboctahedra, corners with six equivalent CMo6 octahedra, edges with fifteen RuMo3Ru9 cuboctahedra, faces with twelve RuMo3Ru9 cuboctahedra, and a faceface with one CMo6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.72 Å) and six longer (2.91 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, edges with eighteen RuMo3Ru9 cuboctahedra, and faces with eighteen RuMo3Ru9 cuboctahedra. All Ru–Ru bond lengths are 2.91 Å. C is bonded to six Mo atoms to form CMo6 octahedra that share corners with six equivalent RuMo3Ru9 cuboctahedra, corners with three equivalent CMo6 octahedra, edges with nine equivalent CMo6 octahedra, and a faceface with one RuMo3Ru9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.