Materials Data on VPd3 by Materials Project

Abstract

Pd3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded to six equivalent Pd atoms to form distorted VPd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All V–Pd bond lengths are 2.65 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent V and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdV3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent VPd6 cuboctahedra, corners with eighteen PdV3Pd3 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, edges with eighteen PdV3Pd3 cuboctahedra, and faces with six equivalent PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å. In the third Pd site, Pd is bonded to three equivalent V and three equivalent Pd atoms to form distorted PdV3Pd3 cuboctahedra that share corners with fourteen PdV3Pd3 cuboctahedra, edges with twenty PdV3Pd3 cuboctahedra, and faces with two equivalent PdPd16 cuboctahedra. All Pd–V bond lengths are 2.65 Å. All Pd–Pd bond lengths are 2.86 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent VPd6 cuboctahedra, corners with twenty-two PdV3Pd3 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, edges with twenty-six PdV3Pd3 cuboctahedra, and faces with twenty PdV3Pd3 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–5.55 Å.