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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5Mg by Materials Project

Li5Mg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form LiLi10Mg2 cuboctahedra that share corners with eighteen equivalent LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi12 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.06 Å. Both Li–Mg bond lengths are 3.05 Å. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form LiLi9Mg3 cuboctahedra that share corners with nine equivalent LiLi9Mg3 cuboctahedra, corners with nine equivalent MgLi12 cuboctahedra, edges with eighteen LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi12 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. All Li–Li bond lengths are 3.04 Å. All Li–Mg bond lengths are 3.04 Å. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with eighteen equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve equivalent LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi12 cuboctahedra, and faces with eighteen LiLi10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mg by Materials Project

Li5Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with six equivalent MgLi10Mg2 cuboctahedra, edges with twelve LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.03–3.08 Å. Both Li–Mg bond lengths are 3.05 Å. In the second Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.08 Å. Both Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to eleven Li and one Mg atom to form distorted LiLi11Mg cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.08 Å. The Li–Mg bond length is 3.06 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.08 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.07 Å. In the fifth Li site, Li is bonded to nine Li and three equivalent Mg atoms to form LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi10Mg2 cuboctahedra, faces with five equivalent MgLi10Mg2 cuboctahedra, and faces with fifteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. All Li–Mg bond lengths are 3.06 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mg by Materials Project

Li5Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.12 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi12 cuboctahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.05 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi12 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.04 Å. In the fifth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. Both Li–Mg bond lengths are 3.07 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mg by Materials Project

Li5Mg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form LiLi10Mg2 cuboctahedra that share corners with eighteen equivalent LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi12 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.06 Å. Both Li–Mg bond lengths are 3.06 Å. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent MgLi12 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with eighteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. All Li–Li bond lengths are 3.04 Å. All Li–Mg bond lengths are 3.04 Å. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with six equivalent MgLi12 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve equivalent LiLi10Mg2 cuboctahedra, and faces with twenty LiLi10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mg by Materials Project

Li5Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. There are three shorter (3.00 Å) and six longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, a faceface with one MgLi6Mg6 cuboctahedra, and faces with nineteen LiLi9Mg3 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.12 Å) Li–Li bond lengths. In the third Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, and faces with twenty LiLi9Mg3 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.12 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, a faceface with one MgLi6Mg6 cuboctahedra, and faces with nineteen LiLi9Mg3 cuboctahedra. There are three shorter (3.00 Å) and six longer (3.12 Å) Li–Li bond lengths. Mg is bonded to six equivalent Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve equivalent LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗