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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaMg6B by Materials Project

Mg6LaB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent La atoms. There are four shorter (3.04 Å) and two longer (3.05 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.26 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.44 Å. Both Mg–La bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. La is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent B atoms. Both La–B bond lengths are 2.85 Å. B is bonded in a bent 120 degrees geometry to two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg6B by Materials Project

Mg6LaB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one B atom. Both Mg–Mg bond lengths are 3.03 Å. The Mg–B bond length is 2.55 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg, two equivalent La, and two equivalent B atoms. There are one shorter (3.12 Å) and one longer (3.27 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.22 Å. Both Mg–B bond lengths are 2.76 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.03 Å. Both Mg–La bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Mg atoms. La is bonded in a 2-coordinate geometry to six Mg and two equivalent B atoms. Both La–B bond lengths are 3.13 Å. B is bonded in a 8-coordinate geometry to six Mg and two equivalent La atoms.

36 MATERIALS SCIENCE↗