Materials Data on Tm(FeSn)6 by Materials Project
TmFe6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Fe and eight Sn atoms to form distorted TmFe12Sn8 hexagonal bipyramids that share faces with twenty-four equivalent FeTm2Fe4Sn6 cuboctahedra and faces with six equivalent TmFe12Sn8 hexagonal bipyramids. All Tm–Fe bond lengths are 3.48 Å. There are two shorter (3.00 Å) and six longer (3.12 Å) Tm–Sn bond lengths. Fe is bonded to two equivalent Tm, four equivalent Fe, and six Sn atoms to form distorted FeTm2Fe4Sn6 cuboctahedra that share corners with fourteen equivalent FeTm2Fe4Sn6 cuboctahedra, edges with seven equivalent FeTm2Fe4Sn6 cuboctahedra, faces with nine equivalent FeTm2Fe4Sn6 cuboctahedra, and faces with four equivalent TmFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Tm, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.91 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:
- 1744264
- Report Number(s):
- mp-1104538
- Country of Publication:
- United States
- Language:
- English
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