Materials Data on Tm2Ga8Fe by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281806· OSTI ID:1281806

Tm2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent GaTm4Ga8 cuboctahedra, and faces with five equivalent TmGa12 cuboctahedra. There are a spread of Tm–Ga bond distances ranging from 2.98–3.02 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tm, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.98 Å. In the second Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tm and eight Ga atoms. There are two shorter (2.96 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tm, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, edges with eight equivalent TmGa12 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with eight equivalent GaTm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 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: 1281806
• Report Number(s): mp-672257
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ga-Tm
Tm2Ga8Fe
crystal structure