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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaMg12 by Materials Project

LaMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted edge, face, and corner-sharing MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.17 Å. Both Mg–La bond lengths are 3.95 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.30 Å. Both Mg–La bond lengths are 3.73 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one La atom. The Mg–Mg bond length is 3.05 Å. The Mg–La bond length is 3.65 Å. La is bonded in a 12-coordinate geometry to twenty Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg3 by Materials Project

LaMg3 is Uranium Silicide structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form distorted MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen MgLa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.36–3.46 Å. There are two shorter (3.42 Å) and two longer (3.43 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form distorted MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.43 Å. All Mg–La bond lengths are 3.36 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen MgLa4Mg8 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.45 Å) Mg–La bond lengths. La is bonded to twelve Mg atoms to form LaMg12 cuboctahedra that share corners with twelve equivalent LaMg12 cuboctahedra, edges with twenty-four MgLa4Mg8 cuboctahedra, faces with six equivalent LaMg12 cuboctahedra, and faces with twelve MgLa4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYMg6 by Materials Project

Mg6LaY is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and 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 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.41 Å. Both Mg–La bond lengths are 3.33 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. Both Mg–La bond lengths are 3.37 Å. Both Mg–Y bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.37 Å. There are one shorter (3.35 Å) and one longer (3.36 Å) Mg–La bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.52 Å. Both Mg–Y bond lengths are 3.32 Å. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent LaMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. Y is bonded to twelve Mg atoms to form distorted YMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg3 by Materials Project

LaMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen equivalent MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen equivalent MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å. All Mg–La bond lengths are 3.41 Å. La is bonded to twelve equivalent Mg atoms to form LaMg12 cuboctahedra that share corners with twelve equivalent LaMg12 cuboctahedra, edges with twenty-four equivalent MgLa4Mg8 cuboctahedra, faces with six equivalent LaMg12 cuboctahedra, and faces with twelve equivalent MgLa4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaMg6 by Materials Project

BaMg6La crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form distorted BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.51–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. There are one shorter (3.49 Å) and one longer (3.59 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are two shorter (3.23 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.55 Å. There are one shorter (3.45 Å) and one longer (3.46 Å) Mg–La bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent La atoms. There are one shorter (3.42 Å) and one longer (3.44 Å) Mg–La bond lengths. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with six equivalent BaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg3 by Materials Project

LaMg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent La atoms. There are four shorter (3.27 Å) and two longer (3.35 Å) Mg–Mg bond lengths. There are two shorter (3.35 Å) and two longer (3.47 Å) Mg–La bond lengths. La is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing LaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗