Materials Data on VPd3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1312617· OSTI ID:1312617

Pd3V is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Pd atoms to form VPd12 cuboctahedra that share corners with four equivalent VPd12 cuboctahedra, corners with eight equivalent PdV4Pd8 cuboctahedra, edges with eight equivalent VPd12 cuboctahedra, edges with sixteen equivalent PdV4Pd8 cuboctahedra, faces with four equivalent VPd12 cuboctahedra, and faces with fourteen PdV4Pd8 cuboctahedra. There are four shorter (2.74 Å) and eight longer (2.76 Å) V–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent V and eight Pd atoms to form distorted PdV4Pd8 cuboctahedra that share corners with twelve equivalent PdV4Pd8 cuboctahedra, edges with eight equivalent VPd12 cuboctahedra, edges with sixteen PdV4Pd8 cuboctahedra, faces with four equivalent VPd12 cuboctahedra, and faces with fourteen PdV4Pd8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.76 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent V and eight equivalent Pd atoms to form distorted PdV4Pd8 cuboctahedra that share corners with four equivalent PdV4Pd8 cuboctahedra, corners with eight equivalent VPd12 cuboctahedra, edges with twenty-four PdV4Pd8 cuboctahedra, faces with six equivalent VPd12 cuboctahedra, and faces with twelve PdV4Pd8 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1312617
• Report Number(s): mp-873
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pd-V
VPd3
crystal structure