Materials Data on TbHo3Fe8 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1687502· OSTI ID:1687502

Ho3TbFe8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four Ho and twelve Fe atoms. There are one shorter (3.12 Å) and three longer (3.13 Å) Ho–Ho bond lengths. There are three shorter (2.98 Å) and nine longer (2.99 Å) Ho–Fe bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, one Tb, and twelve Fe atoms. The Ho–Tb bond length is 3.13 Å. There are a spread of Ho–Fe bond distances ranging from 2.98–3.00 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to one Ho, three equivalent Tb, and twelve Fe atoms. All Ho–Tb bond lengths are 3.13 Å. There are three shorter (2.99 Å) and nine longer (3.00 Å) Ho–Fe bond lengths. Tb is bonded in a 12-coordinate geometry to four Ho and twelve Fe atoms. All Tb–Fe bond lengths are 3.00 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Ho, two equivalent Tb, and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Ho4Fe6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to five Ho, one Tb, and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTbHo5Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.56 Å. In the third Fe site, Fe is bonded to three equivalent Ho, three equivalent Tb, and six Fe atoms to form FeTb3Ho3Fe6 cuboctahedra that share corners with eighteen FeTb2Ho4Fe6 cuboctahedra, edges with six equivalent FeTb3Ho3Fe6 cuboctahedra, and faces with eighteen FeTb2Ho4Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Ho and six Fe atoms to form FeHo6Fe6 cuboctahedra that share corners with eighteen FeTb2Ho4Fe6 cuboctahedra, edges with six equivalent FeHo6Fe6 cuboctahedra, and faces with eighteen FeTb2Ho4Fe6 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: 1687502
• Report Number(s): mp-1217502
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ho-Tb
TbHo3Fe8
crystal structure