Materials Data on VHg3 by Materials Project

Abstract

VHg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to twelve equivalent Hg atoms to form VHg12 cuboctahedra that share corners with six equivalent VHg12 cuboctahedra, corners with twelve equivalent HgV4Hg8 cuboctahedra, edges with eighteen equivalent HgV4Hg8 cuboctahedra, faces with eight equivalent VHg12 cuboctahedra, and faces with twelve equivalent HgV4Hg8 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.14 Å) V–Hg bond lengths. Hg is bonded to four equivalent V and eight equivalent Hg atoms to form distorted HgV4Hg8 cuboctahedra that share corners with four equivalent VHg12 cuboctahedra, corners with fourteen equivalent HgV4Hg8 cuboctahedra, edges with six equivalent VHg12 cuboctahedra, edges with twelve equivalent HgV4Hg8 cuboctahedra, faces with four equivalent VHg12 cuboctahedra, and faces with sixteen equivalent HgV4Hg8 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.06–3.23 Å.