Materials Data on Mo3Os3C2 by Materials Project

Abstract

Mo3Os3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded in a 3-coordinate geometry to three equivalent Os2- and three equivalent C4- atoms. All Mo–Os bond lengths are 2.80 Å. All Mo–C bond lengths are 2.10 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six equivalent C4- atoms to form edge-sharing MoC6 octahedra. All Mo–C bond lengths are 2.17 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three equivalent Mo+4.67+ and nine Os2- atoms to form OsMo3Os9 cuboctahedra that share corners with nine equivalent OsMo3Os9 cuboctahedra, corners with six equivalent CMo6 octahedra, edges with fifteen OsMo3Os9 cuboctahedra, faces with twelve OsMo3Os9 cuboctahedra, and a faceface with one CMo6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.73 Å) and six longer (2.89 Å) Os–Os bond lengths. In the second Os2- site, Os2- is bonded to twelve Os2- atoms to form OsOs12 cuboctahedra that share corners with six equivalent OsOs12 cuboctahedra, edges with eighteen OsMo3Os9 cuboctahedra, and faces with eighteen OsMo3Os9 cuboctahedra. All Os–Os bond lengths are 2.89 Å. C4- is bonded to six Mo+4.67+ atoms to form CMo6 octahedra that share corners with six equivalent OsMo3Os9 cuboctahedra, corners with three equivalent CMo6 octahedra, edges with nine equivalent CMo6 octahedra, and a faceface with one OsMo3Os9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.