Materials Data on Y4Fe4Co12B3C by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1689817· OSTI ID:1689817

Y4Fe4Co12B3C crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Fe and twelve Co atoms. All Y–Fe bond lengths are 2.88 Å. There are six shorter (3.16 Å) and six longer (3.18 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co, three equivalent B, and three equivalent C atoms. All Y–Co bond lengths are 2.86 Å. All Y–B bond lengths are 2.88 Å. All Y–C bond lengths are 2.88 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six B atoms. All Y–Co bond lengths are 2.88 Å. All Y–B bond lengths are 2.88 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three shorter (2.41 Å) and three longer (2.44 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three shorter (2.42 Å) and three longer (2.46 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to four Y, two Fe, one B, and one C atom. The Co–B bond length is 2.03 Å. The Co–C bond length is 2.00 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to four Y, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. C is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co 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: 1689817
• Report Number(s): mp-1216386
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-C-Co-Fe-Y
Y4Fe4Co12B3C
crystal structure