Materials Data on Ru3W3C2 by Materials Project

Abstract

W3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to nine W and three equivalent Ru atoms to form WRu3W9 cuboctahedra that share corners with nine equivalent WRu3W9 cuboctahedra, corners with six equivalent CRu6 octahedra, edges with fifteen WRu3W9 cuboctahedra, faces with twelve WRu3W9 cuboctahedra, and a faceface with one CRu6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six shorter (2.86 Å) and three longer (2.90 Å) W–W bond lengths. All W–Ru bond lengths are 2.76 Å. In the second W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share corners with six equivalent WW12 cuboctahedra, edges with eighteen WRu3W9 cuboctahedra, and faces with eighteen WRu3W9 cuboctahedra. All W–W bond lengths are 2.86 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to three equivalent W and three equivalent C atoms. All Ru–C bond lengths are 2.06 Å. In the second Ru site, Ru is bonded to six equivalent C atoms to form edge-sharing RuC6 octahedra. All Ru–C bond lengths are 2.20 Å. C is bonded to six Ru atoms to form CRu6 octahedra that share corners with six equivalent WRu3W9 cuboctahedra, corners with three equivalent CRu6 octahedra, edges with nine equivalent CRu6 octahedra, and a faceface with one WRu3W9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.