Materials Data on Dy2Fe6Co8B by Materials Project

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

DOI:https://doi.org/10.17188/1689211· OSTI ID:1689211

Dy2Fe6Co8B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eight Fe and eight Co atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.13 Å. There are a spread of Dy–Co bond distances ranging from 2.94–3.16 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to six Fe, ten Co, and one B atom. There are four shorter (2.99 Å) and two longer (3.33 Å) Dy–Fe bond lengths. There are a spread of Dy–Co bond distances ranging from 2.98–3.19 Å. The Dy–B bond length is 2.81 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Dy, four equivalent Fe, and four equivalent Co atoms to form distorted FeDy4Fe4Co4 cuboctahedra that share corners with four equivalent FeDy4Fe4Co4 cuboctahedra, corners with eight equivalent CoDy3Fe3Co6 cuboctahedra, and faces with four equivalent CoDy3Fe3Co6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Co bond lengths are 2.42 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Dy, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.71 Å) Fe–Co bond lengths. Both Fe–B bond lengths are 2.05 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, one Fe, six Co, and one B atom. There are a spread of Fe–Co bond distances ranging from 2.39–2.70 Å. The Fe–B bond length is 2.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two Dy, five Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.74 Å. In the second Co site, Co is bonded to three Dy, three Fe, and six Co atoms to form distorted CoDy3Fe3Co6 cuboctahedra that share corners with four equivalent FeDy4Fe4Co4 cuboctahedra, corners with four equivalent CoDy3Fe3Co6 cuboctahedra, an edgeedge with one CoDy3Fe3Co6 cuboctahedra, faces with two equivalent FeDy4Fe4Co4 cuboctahedra, and faces with two equivalent CoDy3Fe3Co6 cuboctahedra. There are two shorter (2.33 Å) and one longer (2.41 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Dy, four Fe, and six Co atoms. There are two shorter (2.48 Å) and one longer (2.55 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.

• 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: 1689211
• Report Number(s): mp-1198179
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Co-Dy-Fe
Dy2Fe6Co8B
crystal structure