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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMg5 by Materials Project

LiMg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Li–Li bond lengths are 3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.14–3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent LiLi2Mg10 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg5 by Materials Project

LiMg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with eighteen equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg12 cuboctahedra, edges with twelve equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, and faces with eighteen MgLi2Mg10 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.16 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with eighteen equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent LiMg12 cuboctahedra, edges with fourteen MgLi2Mg10 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with sixteen MgLi2Mg10 cuboctahedra. There are six shorter (3.15 Å) and four longer (3.16 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form MgLi3Mg9 cuboctahedra that share corners with nine equivalent LiMg12 cuboctahedra, corners with nine equivalent MgLi3Mg9 cuboctahedra, edges with eighteen MgLi2Mg10 cuboctahedra, faces with three equivalent LiMg12 cuboctahedra, and faces with seventeen MgLi2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg5 by Materials Project

LiMg5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Mg atoms. There are a spread of Li–Mg bond distances ranging from 3.11–3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, and faces with seventeen MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. In the fourth Mg site, Mg is bonded to one Li and eleven Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLiMg11 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg5 by Materials Project

LiMg5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fourteen MgLi3Mg9 cuboctahedra. All Li–Li bond lengths are 3.17 Å. All Li–Mg bond lengths are 3.11 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fourteen MgLi3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgLi3Mg9 cuboctahedra, a faceface with one LiLi6Mg6 cuboctahedra, and faces with nineteen MgLi3Mg9 cuboctahedra. There are three shorter (3.15 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgLi3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗