Materials Data on DyEr3Fe8 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1723801· OSTI ID:1723801

Er3DyFe8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Fe atoms. All Er–Er bond lengths are 3.13 Å. There are three shorter (2.99 Å) and nine longer (3.00 Å) Er–Fe bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, one Dy, and twelve Fe atoms. The Er–Dy bond length is 3.13 Å. There are three shorter (2.99 Å) and nine longer (3.00 Å) Er–Fe bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to one Er, three equivalent Dy, and twelve Fe atoms. All Er–Dy bond lengths are 3.13 Å. All Er–Fe bond lengths are 3.00 Å. Dy is bonded in a 12-coordinate geometry to four Er and twelve Fe atoms. All Dy–Fe bond lengths are 3.00 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Er, two equivalent Dy, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeDy2Er4Fe6 cuboctahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to five Er, one Dy, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeDyEr5Fe6 cuboctahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to three equivalent Er, three equivalent Dy, and six Fe atoms to form FeDy3Er3Fe6 cuboctahedra that share corners with eighteen FeDy2Er4Fe6 cuboctahedra, edges with six equivalent FeDy3Er3Fe6 cuboctahedra, and faces with eighteen FeDy2Er4Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Er and six Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with eighteen FeDy2Er4Fe6 cuboctahedra, edges with six equivalent FeEr6Fe6 cuboctahedra, and faces with eighteen FeDy2Er4Fe6 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: 1723801
• Report Number(s): mp-1225342
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Er-Fe
DyEr3Fe8
crystal structure