Materials Data on TbDy3(FeCo)4 by Materials Project

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

DOI:https://doi.org/10.17188/1713458· OSTI ID:1713458

Dy3Tb(FeCo)4 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, six Fe, and six Co atoms. The Dy–Dy bond length is 3.05 Å. There are one shorter (3.09 Å) and two longer (3.17 Å) Dy–Tb bond lengths. There are a spread of Dy–Fe bond distances ranging from 2.95–3.06 Å. There are a spread of Dy–Co bond distances ranging from 2.96–2.99 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, six Fe, and six Co atoms. There are one shorter (3.09 Å) and two longer (3.16 Å) Dy–Dy bond lengths. The Dy–Tb bond length is 3.12 Å. There are a spread of Dy–Fe bond distances ranging from 2.92–3.06 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Dy–Co bond lengths. In the third Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, six Fe, and six Co atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.06 Å. There are a spread of Dy–Co bond distances ranging from 2.95–2.99 Å. Tb is bonded in a 12-coordinate geometry to four Dy, six Fe, and six Co atoms. There are a spread of Tb–Fe bond distances ranging from 2.93–3.06 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Tb–Co bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Dy, three equivalent Tb, two Fe, and four Co atoms to form FeTb3Dy3Fe2Co4 cuboctahedra that share corners with eight CoTbDy5Fe4Co2 cuboctahedra, corners with ten FeDy6Fe2Co4 cuboctahedra, edges with six equivalent FeTb3Dy3Fe2Co4 cuboctahedra, faces with six FeTbDy5Fe2Co4 cuboctahedra, and faces with twelve CoTbDy5Fe4Co2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to six Dy, two Fe, and four Co atoms to form FeDy6Fe2Co4 cuboctahedra that share corners with eight CoTbDy5Fe4Co2 cuboctahedra, corners with ten FeTb3Dy3Fe2Co4 cuboctahedra, edges with six equivalent FeDy6Fe2Co4 cuboctahedra, faces with six FeTbDy5Fe2Co4 cuboctahedra, and faces with twelve CoTbDy5Fe4Co2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are two shorter (2.53 Å) and two longer (2.55 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded to five Dy, one Tb, two Fe, and four equivalent Co atoms to form FeTbDy5Fe2Co4 cuboctahedra that share corners with eight equivalent CoTb2Dy4Fe4Co2 cuboctahedra, corners with ten FeTb3Dy3Fe2Co4 cuboctahedra, edges with six FeTbDy5Fe2Co4 cuboctahedra, faces with six FeTb3Dy3Fe2Co4 cuboctahedra, and faces with twelve CoTbDy5Fe4Co2 cuboctahedra. All Fe–Co bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to four Dy, two equivalent Tb, two Fe, and four equivalent Co atoms to form FeTb2Dy4Fe2Co4 cuboctahedra that share corners with eight equivalent CoTbDy5Fe4Co2 cuboctahedra, corners with ten FeTb3Dy3Fe2Co4 cuboctahedra, edges with six FeTbDy5Fe2Co4 cuboctahedra, faces with six FeTb3Dy3Fe2Co4 cuboctahedra, and faces with twelve CoTbDy5Fe4Co2 cuboctahedra. All Fe–Co bond lengths are 2.55 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to five Dy, one Tb, four Fe, and two equivalent Co atoms to form CoTbDy5Fe4Co2 cuboctahedra that share corners with eight FeTb3Dy3Fe2Co4 cuboctahedra, corners with ten CoTbDy5Fe4Co2 cuboctahedra, edges with six CoTbDy5Fe4Co2 cuboctahedra, faces with six CoTbDy5Fe4Co2 cuboctahedra, and faces with twelve FeTb3Dy3Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.63 Å. In the second Co site, Co is bonded to four Dy, two equivalent Tb, four Fe, and two equivalent Co atoms to form CoTb2Dy4Fe4Co2 cuboctahedra that share corners with eight FeTb3Dy3Fe2Co4 cuboctahedra, corners with ten CoTbDy5Fe4Co2 cuboctahedra, edges with six CoTbDy5Fe4Co2 cuboctahedra, faces with six CoTbDy5Fe4Co2 cuboctahedra, and faces with twelve FeTb3Dy3Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.63 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: 1713458
• Report Number(s): mp-1217623
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Dy-Fe-Tb
TbDy3(FeCo)4
crystal structure