Materials Data on Tm6Al43V4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704103· OSTI ID:1704103

Tm6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one V, and fifteen Al atoms. The Tm–Tm bond length is 3.43 Å. The Tm–V bond length is 3.46 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.45 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VTm2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tm and ten Al atoms to form distorted VTm2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTm2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTm3Al9 cuboctahedra, and faces with three equivalent VTm2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tm, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 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: 1704103
• Report Number(s): mp-1208160
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Tm-V
Tm6Al43V4
crystal structure