Materials Data on Yb5Mg by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759519· OSTI ID:1759519

MgYb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb9Mg3 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve YbYb10Mg2 cuboctahedra, and faces with twenty YbYb10Mg2 cuboctahedra. All Mg–Yb bond lengths are 3.74 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the third Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form YbYb9Mg3 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb9Mg3 cuboctahedra, edges with eighteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are three shorter (3.74 Å) and one longer (3.76 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. Both Yb–Mg bond lengths are 3.74 Å. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the fifth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb9Mg3 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are two shorter (3.70 Å) and one longer (3.82 Å) Yb–Yb 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: 1759519
• Report Number(s): mp-1187967
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Yb
Yb5Mg
crystal structure