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Materials Data on ScTlF6 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1682762· OSTI ID:1682762
ScTlF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Sc–F bond lengths are 2.03 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Tl–F bond lengths are 2.19 Å. F1- is bonded in a bent 150 degrees geometry to one Sc3+ and one Tl3+ atom.
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:
1682762
Report Number(s):
mp-1219252
Country of Publication:
United States
Language:
English

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