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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Mg(HN)2 by Materials Project

Li2Mg(NH)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.06 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.16 Å. Both Li–H bond lengths are 2.12 Å. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. N3- is bonded in a distorted single-bond geometry to three Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Mg atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Li–Li bond lengths. There are two shorter (3.00 Å) and two longer (3.05 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six Li and three equivalent Mg atoms. Both Li–Li bond lengths are 2.99 Å. There are two shorter (3.04 Å) and one longer (3.21 Å) Li–Mg bond lengths. Mg is bonded to seven Li and five equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing MgLi7Mg5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 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 eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi9Mg3 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. There are six shorter (3.07 Å) and two longer (3.08 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to six equivalent Li and six equivalent Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgLi9Mg3 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve equivalent LiLi8Mg4 cuboctahedra. All Li–Mg bond lengths are 3.07 Å. Mg is bonded to nine Li and three equivalent Mg atoms to form MgLi9Mg3 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgLi9Mg3 cuboctahedra, edges with six equivalent MgLi9Mg3 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi9Mg3 cuboctahedra, and faces with sixteen LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgLi2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six equivalent Mg atoms. There are four shorter (3.01 Å) and two longer (3.02 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Li–Mg bond lengths are 3.03 Å. Mg is bonded in a distorted body-centered cubic geometry to eight Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to nine equivalent Li and three equivalent Mg atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve equivalent LiLi9Mg3 cuboctahedra, faces with seven equivalent MgLi6Mg6 cuboctahedra, and faces with thirteen equivalent LiLi9Mg3 cuboctahedra. There are three shorter (3.04 Å) and six longer (3.09 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.10 Å. Mg is bonded to six equivalent Li and six equivalent Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve equivalent LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with fourteen equivalent LiLi9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the orthorhombic Cmcm 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 distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven equivalent LiLi8Mg4 cuboctahedra, edges with eleven equivalent MgLi6Mg6 cuboctahedra, faces with four equivalent MgLi6Mg6 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.02–3.11 Å. Both Li–Mg bond lengths are 3.04 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 six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi6Mg6 cuboctahedra, edges with fifteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi6Mg6 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.11 Å. There are two shorter (3.07 Å) and two longer (3.12 Å) Li–Mg bond lengths. Mg is bonded to six Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi6Mg6 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with eight equivalent MgLi6Mg6 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the monoclinic Cm 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 Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eight LiLi8Mg4 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with seven MgLi8Mg4 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.10 Å. There are one shorter (3.06 Å) and two longer (3.07 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. There are three shorter (3.08 Å) and two longer (3.10 Å) Li–Li bond lengths. There are two shorter (3.01 Å) and two longer (3.03 Å) Li–Mg bond lengths. In the third Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with nine MgLi8Mg4 cuboctahedra, and faces with eleven LiLi9Mg3 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.10 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.05–3.11 Å. In the fourth Li site, Li is bonded to seven Li and five Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eight MgLi8Mg4 cuboctahedra, edges with ten LiLi9Mg3 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi9Mg3 cuboctahedra. Both Li–Li bond lengths are 3.10 Å. There are a spread of Li–Mg bond distances ranging from 3.06–3.10 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi9Mg3 cuboctahedra, faces with five MgLi8Mg4 cuboctahedra, and faces with fifteen LiLi9Mg3 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.13 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi9Mg3 cuboctahedra, faces with five MgLi8Mg4 cuboctahedra, and faces with fifteen LiLi9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven equivalent Li and five equivalent Mg atoms. There are a spread of Li–Li bond distances ranging from 2.92–3.17 Å. There are a spread of Li–Mg bond distances ranging from 2.96–3.10 Å. Mg is bonded to ten equivalent Li atoms to form a mixture of distorted face, edge, and corner-sharing MgLi10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, a faceface with one MgLi3Mg9 cuboctahedra, and faces with nineteen LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.01–3.16 Å. 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 six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi3Mg9 cuboctahedra, edges with twelve LiLi12 cuboctahedra, faces with seven equivalent MgLi3Mg9 cuboctahedra, and faces with thirteen LiLi12 cuboctahedra. All Li–Li bond lengths are 3.16 Å. All Li–Mg bond lengths are 3.05 Å. In the third Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, a faceface with one MgLi3Mg9 cuboctahedra, and faces with nineteen LiLi12 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.16 Å) Li–Li bond lengths. Mg is bonded to three equivalent Li and nine equivalent Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with six equivalent LiLi9Mg3 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, faces with eight LiLi12 cuboctahedra, and faces with twelve equivalent MgLi3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four 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 LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi8Mg4 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.07 Å. Both Li–Mg bond lengths are 3.06 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 eighteen LiLi10Mg2 cuboctahedra, edges with six LiLi10Mg2 cuboctahedra, edges with twelve MgLi8Mg4 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi8Mg4 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with ten LiLi10Mg2 cuboctahedra, and faces with ten MgLi8Mg4 cuboctahedra. Both Li–Li bond lengths are 3.05 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Li–Mg bond lengths. In the fourth Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, faces with four MgLi8Mg4 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.05 Å. There are two shorter (3.03 Å) and two longer (3.04 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi6Mg6 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.10 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to seven equivalent Li and five equivalent Mg atoms to form LiLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi7Mg5 cuboctahedra, corners with nine equivalent MgLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen equivalent LiLi7Mg5 cuboctahedra, faces with seven equivalent MgLi10Mg2 cuboctahedra, and faces with thirteen equivalent LiLi7Mg5 cuboctahedra. There are two shorter (3.04 Å) and five longer (3.05 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.03–3.06 Å. Mg is bonded to ten equivalent Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with eighteen equivalent LiLi7Mg5 cuboctahedra, edges with eight equivalent LiLi7Mg5 cuboctahedra, edges with ten equivalent MgLi10Mg2 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen equivalent LiLi7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 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 eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi9Mg3 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.07 Å. All Li–Mg bond lengths are 3.07 Å. In the second Li site, Li is bonded to six equivalent Li and six equivalent Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with eighteen equivalent MgLi9Mg3 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Mg bond lengths are 3.07 Å. Mg is bonded to nine Li and three equivalent Mg atoms to form MgLi9Mg3 cuboctahedra that share corners with nine equivalent LiLi6Mg6 cuboctahedra, corners with nine equivalent MgLi9Mg3 cuboctahedra, edges with six equivalent MgLi9Mg3 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with five equivalent MgLi9Mg3 cuboctahedra, and faces with fifteen LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to seven Li and five equivalent Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with five equivalent MgLi9Mg3 cuboctahedra, edges with thirteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi7Mg5 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.03–3.08 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 six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with nine LiLi7Mg5 cuboctahedra, edges with nine equivalent MgLi9Mg3 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.06 Å. There are two shorter (3.06 Å) and two longer (3.11 Å) Li–Mg bond lengths. Mg is bonded to nine Li and three equivalent Mg atoms to form distorted MgLi9Mg3 cuboctahedra that share corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with four equivalent MgLi9Mg3 cuboctahedra, edges with fourteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi7Mg5 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.18 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗