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Title: Materials Data on DyAl3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1275400· OSTI ID:1275400

Al3Dy crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent DyAl12 cuboctahedra, corners with twelve equivalent AlDy4Al8 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with six equivalent AlDy4Al8 cuboctahedra, and faces with eight DyAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with twelve equivalent DyAl12 cuboctahedra, edges with twelve equivalent AlDy4Al8 cuboctahedra, faces with six equivalent DyAl12 cuboctahedra, and faces with six equivalent AlDy4Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.07 Å) Dy–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Dy and six Al atoms. There are two shorter (2.75 Å) and four longer (2.92 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Dy and eight Al atoms to form distorted AlDy4Al8 cuboctahedra that share corners with four equivalent DyAl12 cuboctahedra, corners with fourteen equivalent AlDy4Al8 cuboctahedra, edges with four equivalent AlDy4Al8 cuboctahedra, edges with six DyAl12 cuboctahedra, faces with four DyAl12 cuboctahedra, and faces with six equivalent AlDy4Al8 cuboctahedra. All Al–Al bond lengths are 3.06 Å.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1275400
Report Number(s):
mp-569981
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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