Materials Data on Tm5Mg by Materials Project

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

DOI:https://doi.org/10.17188/1712248· OSTI ID:1712248

MgTm5 is Magnesium-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tm atoms to form MgTm12 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with six equivalent MgTm12 cuboctahedra, edges with twelve TmTm10Mg2 cuboctahedra, and faces with twenty TmTm10Mg2 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.49 Å) Mg–Tm bond lengths. There are twelve inequivalent Tm sites. In the first Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the second Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 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 TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the fourth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.49 Å. In the fifth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are two shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the sixth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the seventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are one shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the eighth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. There are two shorter (3.43 Å) and three longer (3.49 Å) Tm–Tm bond lengths. In the ninth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. Both Tm–Tm bond lengths are 3.38 Å. In the tenth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the eleventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm9Mg3 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the twelfth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 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: 1712248
• Report Number(s): mp-1187640
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Tm
Tm5Mg
crystal structure