Materials Data on Y2Al3Fe14 by Materials Project

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

DOI:https://doi.org/10.17188/1726472· OSTI ID:1726472

Y2Fe14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.90–3.27 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.16 Å. All Y–Al bond lengths are 3.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Y, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.88 Å. All Fe–Al bond lengths are 2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Y, seven Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted face and corner-sharing AlY2Fe10 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: 1726472
• Report Number(s): mp-1196730
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Y
Y2Al3Fe14
crystal structure