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DOE OSTI2020

Materials Data on Li3Mg by Materials Project

Li3Mg crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three 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 four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with eight equivalent MgLi10Mg2 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.08 Å. Both Li–Mg bond lengths are 3.05 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 LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.08 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.05 Å. In the third Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eight equivalent MgLi10Mg2 cuboctahedra, corners with ten equivalent LiLi8Mg4 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. There are two shorter (3.03 Å) and two longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with eight equivalent LiLi8Mg4 cuboctahedra, corners with ten equivalent MgLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mg by Materials Project

Li3Mg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with twelve equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi12 cuboctahedra, edges with sixteen equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with fourteen equivalent LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.05 Å. All Li–Mg bond lengths are 3.05 Å. Mg is bonded to twelve equivalent Li atoms to form MgLi12 cuboctahedra that share corners with twelve equivalent MgLi12 cuboctahedra, edges with twenty-four equivalent LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi12 cuboctahedra, and faces with twelve equivalent LiLi8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mg by Materials Project

Li3Mg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms. All Li–Li bond lengths are 2.97 Å. All Li–Mg bond lengths are 2.97 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Mg is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mg by Materials Project

Li3Mg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight equivalent Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent LiLi8Mg4 cuboctahedra, corners with eight equivalent MgLi12 cuboctahedra, edges with twenty-four LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi12 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.09 Å. All Li–Mg bond lengths are 3.00 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with twelve equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi12 cuboctahedra, edges with sixteen LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.00 Å. All Li–Mg bond lengths are 3.09 Å. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with four equivalent MgLi12 cuboctahedra, corners with eight equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi12 cuboctahedra, edges with sixteen equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mg by Materials Project

Li3Mg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent MgLi12 cuboctahedra, corners with fourteen LiLi8Mg4 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi8Mg4 cuboctahedra. There are six shorter (3.01 Å) and two longer (3.11 Å) Li–Li bond lengths. There are two shorter (3.05 Å) and two longer (3.06 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent MgLi12 cuboctahedra, corners with fourteen LiLi8Mg4 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi8Mg4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with six equivalent MgLi12 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi12 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mg by Materials Project

Li3Mg crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with four equivalent MgLi10Mg2 cuboctahedra, corners with fourteen equivalent LiLi8Mg4 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.08 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi10Mg2 cuboctahedra, edges with twelve LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.08 Å. There are two shorter (3.05 Å) and one longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with four equivalent LiLi8Mg4 cuboctahedra, corners with fourteen equivalent MgLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi8Mg4 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mg(NiO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗