Materials Data on TmAlNi4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1727545· OSTI ID:1727545

TmNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.17 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tm, six equivalent Ni, and three equivalent Al atoms to form NiTm3Al3Ni6 cuboctahedra that share corners with nine equivalent AlTm3Ni9 cuboctahedra, corners with twelve equivalent NiTm4Al2Ni6 cuboctahedra, edges with six equivalent NiTm3Al3Ni6 cuboctahedra, faces with three equivalent AlTm3Ni9 cuboctahedra, and faces with twenty NiTm3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Tm, six Ni, and two equivalent Al atoms to form distorted NiTm4Al2Ni6 cuboctahedra that share corners with four equivalent AlTm3Ni9 cuboctahedra, corners with twenty NiTm3Al3Ni6 cuboctahedra, edges with ten equivalent NiTm4Al2Ni6 cuboctahedra, faces with six equivalent AlTm3Ni9 cuboctahedra, and faces with sixteen NiTm3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Tm and nine Ni atoms to form distorted AlTm3Ni9 cuboctahedra that share corners with twenty-one NiTm3Al3Ni6 cuboctahedra, edges with six equivalent AlTm3Ni9 cuboctahedra, faces with two equivalent AlTm3Ni9 cuboctahedra, and faces with twenty-one NiTm3Al3Ni6 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: 1727545
• Report Number(s): mp-1216638
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ni-Tm
TmAlNi4
crystal structure