Materials Data on MnFePd6 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733639· OSTI ID:1733639

MnFePd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with eight equivalent FePd12 cuboctahedra, edges with twenty-four PdFe4Pd8 cuboctahedra, faces with two equivalent FePd12 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with twelve PdMn4Pd8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Mn–Pd bond lengths. Fe is bonded to twelve Pd atoms to form FePd12 cuboctahedra that share corners with four equivalent FePd12 cuboctahedra, corners with eight equivalent MnPd12 cuboctahedra, edges with twenty-four PdMn4Pd8 cuboctahedra, faces with two equivalent MnPd12 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with twelve PdFe4Pd8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Fe–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Fe and eight equivalent Pd atoms to form PdFe4Pd8 cuboctahedra that share corners with twelve PdFe4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, edges with sixteen equivalent PdMn2Fe2Pd8 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. In the second Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve PdFe4Pd8 cuboctahedra, edges with eight equivalent FePd12 cuboctahedra, edges with sixteen equivalent PdMn2Fe2Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å. In the third Pd site, Pd is bonded to two equivalent Mn, two equivalent Fe, and eight Pd atoms to form distorted PdMn2Fe2Pd8 cuboctahedra that share corners with twelve equivalent PdMn2Fe2Pd8 cuboctahedra, edges with four equivalent MnPd12 cuboctahedra, edges with four equivalent FePd12 cuboctahedra, edges with sixteen PdFe4Pd8 cuboctahedra, faces with two equivalent MnPd12 cuboctahedra, faces with two equivalent FePd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.

• 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: 1733639
• Report Number(s): mp-1221696
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mn-Pd
MnFePd6
crystal structure