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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li(Mg4Al3)4 by Materials Project

Li(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Li–Mg bond distances ranging from 2.98–3.14 Å. There are a spread of Li–Al bond distances ranging from 2.87–3.22 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three Mg, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.03 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mg4Al3)4 by Materials Project

Li(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Li–Mg bond lengths are 3.08 Å. All Li–Al bond lengths are 3.21 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to one Li, three equivalent Mg, and six equivalent Al atoms. All Mg–Al bond lengths are 3.07 Å. Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three equivalent Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg2Al by Materials Project

LiMg2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to two equivalent Li, two equivalent Mg, and four equivalent Al atoms to form distorted LiLi2Mg2Al4 hexagonal bipyramids that share corners with two equivalent AlLi4Mg2Al2 hexagonal bipyramids, corners with six equivalent LiLi2Mg2Al4 hexagonal bipyramids, edges with four equivalent LiLi2Mg2Al4 hexagonal bipyramids, edges with eight equivalent AlLi4Mg2Al2 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. Both Li–Li bond lengths are 2.90 Å. Both Li–Mg bond lengths are 2.98 Å. All Li–Al bond lengths are 2.98 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to one Li, six Mg, and one Al atom to form distorted MgLiMg6Al hexagonal bipyramids that share corners with eight MgLiMg6Al hexagonal bipyramids, edges with six equivalent LiLi2Mg2Al4 hexagonal bipyramids, edges with six AlLi4Mg2Al2 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. The Mg–Li bond length is 2.98 Å. There are two shorter (2.90 Å) and four longer (2.98 Å) Mg–Mg bond lengths. The Mg–Al bond length is 2.93 Å. In the second Mg site, Mg is bonded to one Li, six Mg, and one Al atom to form distorted MgLiMg6Al hexagonal bipyramids that share corners with eight equivalent MgLiMg6Al hexagonal bipyramids, edges with six equivalent LiLi2Mg2Al4 hexagonal bipyramids, edges with six AlLi4Mg2Al2 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. Both Mg–Mg bond lengths are 2.90 Å. The Mg–Al bond length is 2.93 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Li, two equivalent Mg, and two equivalent Al atoms to form distorted AlLi4Mg2Al2 hexagonal bipyramids that share corners with two equivalent LiLi2Mg2Al4 hexagonal bipyramids, corners with six equivalent AlLi4Mg2Al2 hexagonal bipyramids, edges with four equivalent AlLi4Mg2Al2 hexagonal bipyramids, edges with eight equivalent LiLi2Mg2Al4 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. All Al–Li bond lengths are 2.98 Å. Both Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to four equivalent Li, two Mg, and two equivalent Al atoms to form distorted AlLi4Mg2Al2 hexagonal bipyramids that share corners with two equivalent LiLi2Mg2Al4 hexagonal bipyramids, corners with six equivalent AlLi4Mg2Al2 hexagonal bipyramids, edges with four equivalent AlLi4Mg2Al2 hexagonal bipyramids, edges with eight equivalent LiLi2Mg2Al4 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. The Al–Mg bond length is 2.93 Å. Both Al–Al bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg17Al11 by Materials Project

LiMg17Al11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Li–Mg bond distances ranging from 2.93–3.21 Å. There are one shorter (2.71 Å) and two longer (2.76 Å) Li–Al bond lengths. There are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are three shorter (3.04 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are four shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are two shorter (3.00 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Li, four Mg, and eleven Al atoms. There are two shorter (3.11 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.23 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to one Li, four Mg, and five Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two equivalent Al atoms. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two Al atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mg4Al3)4 by Materials Project

Li(Mg4Al3)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. There are one shorter (2.99 Å) and three longer (3.04 Å) Li–Mg bond lengths. All Li–Al bond lengths are 3.04 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.14 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.11 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three equivalent Mg, and twelve Al atoms. There are a spread of Mg–Al bond distances ranging from 3.17–3.23 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.92–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to one Li, seven Mg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.74 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗