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Title: Materials Data on Tm2Fe14B by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1277150· OSTI ID:1277150

Tm2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tm–Fe bond distances ranging from 3.02–3.35 Å. The Tm–B bond length is 2.85 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.97–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Tm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Tm, seven Fe, and one B atom. The Fe–Fe bond length is 2.52 Å. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tm, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Tm and eight Fe atoms to form a mixture of distorted corner and face-sharing FeTm4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1277150
Report Number(s):
mp-5861
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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