Materials Data on Dy5Mg by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743530· OSTI ID:1743530

MgDy5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Dy atoms to form MgDy12 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with six equivalent MgDy12 cuboctahedra, edges with twelve DyDy10Mg2 cuboctahedra, and faces with twenty DyDy10Mg2 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.54 Å) Mg–Dy bond lengths. There are nine inequivalent Dy sites. In the first Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the second Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the third Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.54 Å. In the fourth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are one shorter (3.42 Å) and one longer (3.49 Å) Dy–Dy bond lengths. In the fifth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the sixth Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. All Dy–Mg bond lengths are 3.54 Å. There are one shorter (3.49 Å) and three longer (3.54 Å) Dy–Dy bond lengths. In the seventh Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. All Dy–Mg bond lengths are 3.54 Å. The Dy–Dy bond length is 3.42 Å. In the eighth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. Both Dy–Mg bond lengths are 3.44 Å. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the ninth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are two shorter (3.51 Å) and one longer (3.61 Å) Dy–Dy bond lengths.

• 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: 1743530
• Report Number(s): mp-1183822
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Mg
Dy5Mg
crystal structure