Materials Data on LiMg2Al by Materials Project

Abstract

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.