Materials Data on Tm5Mg by Materials Project

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

DOI:https://doi.org/10.17188/1663941· OSTI ID:1663941

MgTm5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Tm atoms to form distorted MgTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with eighteen TmTm12 cuboctahedra, faces with four equivalent MgTm10Mg2 cuboctahedra, and faces with sixteen TmTm12 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å. There are a spread of Mg–Tm bond distances ranging from 3.40–3.54 Å. There are five inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form TmTm12 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with eight equivalent MgTm10Mg2 cuboctahedra, edges with ten TmTm10Mg2 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.40–3.55 Å. In the second Tm site, Tm is bonded to four equivalent Mg and eight Tm atoms to form TmTm8Mg4 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with four equivalent MgTm10Mg2 cuboctahedra, edges with fourteen TmTm12 cuboctahedra, faces with four equivalent MgTm10Mg2 cuboctahedra, and faces with sixteen TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.45–3.51 Å. In the third Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with eighteen TmTm12 cuboctahedra, faces with six equivalent MgTm10Mg2 cuboctahedra, and faces with fourteen TmTm12 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.51 Å) Tm–Tm bond lengths. In the fourth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with three equivalent MgTm10Mg2 cuboctahedra, edges with fifteen TmTm12 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. There are two shorter (3.49 Å) and two longer (3.51 Å) Tm–Tm bond lengths. In the fifth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with three equivalent MgTm10Mg2 cuboctahedra, edges with fifteen TmTm10Mg2 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. Both Tm–Tm bond lengths are 3.51 Å.

• 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: 1663941
• Report Number(s): mp-1187658
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Tm
Tm5Mg
crystal structure