Materials Data on VRu3 by Materials Project

Abstract

VRu3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V is bonded to six equivalent V and six equivalent Ru atoms to form distorted VV6Ru6 cuboctahedra that share corners with six equivalent VV6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent VV6Ru6 cuboctahedra, edges with twelve equivalent RuV3Ru9 cuboctahedra, faces with six equivalent VV6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All V–V bond lengths are 2.73 Å. All V–Ru bond lengths are 2.67 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent VV6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent VV6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.73 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent V and nine Ru atoms to form distorted RuV3Ru9 cuboctahedra that share corners with eighteen equivalent RuV3Ru9 cuboctahedra, edges with six equivalent VV6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent VV6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.73 Å.