Materials Data on DyGa3Cu by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1653677· OSTI ID:1653677

DyCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Dy–Cu bond lengths are 3.38 Å. There are eight shorter (3.13 Å) and four longer (3.38 Å) Dy–Ga bond lengths. Cu is bonded to four equivalent Dy and eight Ga atoms to form distorted CuDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuDy4Ga8 cuboctahedra, edges with two equivalent GaDy4Ga4Cu4 cuboctahedra, faces with four equivalent CuDy4Ga8 cuboctahedra, and faces with four equivalent GaDy4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.88 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Cu, and three Ga atoms. There are one shorter (2.44 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Dy, four equivalent Cu, and four equivalent Ga atoms to form GaDy4Ga4Cu4 cuboctahedra that share corners with four equivalent CuDy4Ga8 cuboctahedra, corners with twelve equivalent GaDy4Ga4Cu4 cuboctahedra, edges with two equivalent CuDy4Ga8 cuboctahedra, faces with four equivalent CuDy4Ga8 cuboctahedra, and faces with four equivalent GaDy4Ga4Cu4 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: 1653677
• Report Number(s): mp-1225592
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Dy-Ga
DyGa3Cu
crystal structure