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DOE OSTI2020

Materials Data on LaReB by Materials Project

LaReB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Re and six equivalent B atoms. All La–Re bond lengths are 2.64 Å. All La–B bond lengths are 3.05 Å. Re is bonded in a body-centered cubic geometry to four equivalent La and four equivalent B atoms. All Re–B bond lengths are 2.64 Å. B is bonded in a distorted q6 geometry to six equivalent La and four equivalent Re atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La(ReB)4 by Materials Project

La(ReB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Re and twelve equivalent B atoms. There are four shorter (3.11 Å) and eight longer (3.23 Å) La–Re bond lengths. There are eight shorter (3.09 Å) and four longer (3.27 Å) La–B bond lengths. Re is bonded in a 5-coordinate geometry to three equivalent La and five equivalent B atoms. There are a spread of Re–B bond distances ranging from 2.23–2.35 Å. B is bonded in a 6-coordinate geometry to three equivalent La, five equivalent Re, and one B atom. The B–B bond length is 1.85 Å.

36 MATERIALS SCIENCE↗