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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMg2Zn by Materials Project

LiMg2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.87 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms. All Mg–Zn bond lengths are 2.87 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgZn by Materials Project

Li2MgZn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Zn atoms to form distorted edge-sharing LiLi4Zn4 tetrahedra. All Li–Li bond lengths are 2.84 Å. All Li–Zn bond lengths are 2.84 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms. All Li–Mg bond lengths are 2.84 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms. All Mg–Zn bond lengths are 2.84 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgZn by Materials Project

Li2MgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2MgZn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Mg and one Zn atom. The Li–Mg bond length is 3.03 Å. The Li–Zn bond length is 2.77 Å. Mg is bonded in a linear geometry to two equivalent Li atoms. Zn is bonded in a linear geometry to two equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li2Mg7Zn12 by Materials Project

Li2Mg7Zn12 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 six Mg and six Zn atoms to form distorted LiMg6Zn6 cuboctahedra that share corners with fifteen ZnMg6Zn6 cuboctahedra, edges with six equivalent LiMg6Zn6 cuboctahedra, a faceface with one LiMg6Zn6 cuboctahedra, and faces with eighteen ZnLiMg6Zn5 cuboctahedra. There are three shorter (3.03 Å) and three longer (3.04 Å) Li–Mg bond lengths. There are three shorter (2.62 Å) and three longer (2.68 Å) Li–Zn bond lengths. In the second Li site, Li is bonded to six Mg and six Zn atoms to form LiMg6Zn6 cuboctahedra that share corners with twelve ZnLi2Mg6Zn4 cuboctahedra, edges with six equivalent LiMg6Zn6 cuboctahedra, faces with two LiMg6Zn6 cuboctahedra, and faces with eighteen ZnLi2Mg6Zn4 cuboctahedra. All Li–Mg bond lengths are 3.04 Å. There are three shorter (2.67 Å) and three longer (2.68 Å) Li–Zn bond lengths. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Li, four Mg, and nine Zn atoms. There are three shorter (3.19 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are six shorter (3.05 Å) and three longer (3.14 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Li, four Mg, and nine Zn atoms. There are three shorter (3.19 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are six shorter (3.06 Å) and three longer (3.15 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Li, four Mg, and nine Zn atoms. The Mg–Mg bond length is 3.30 Å. There are six shorter (3.07 Å) and three longer (3.11 Å) Mg–Zn bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.09 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Li, four Mg, and nine Zn atoms. There are six shorter (3.06 Å) and three longer (3.15 Å) Mg–Zn bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 3.28 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.12 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. All Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Zn bond distances ranging from 3.04–3.12 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of face, edge, and corner-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.67 Å. In the second Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with three equivalent LiMg6Zn6 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with six equivalent ZnMg6Zn6 cuboctahedra, and faces with nineteen ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the third Zn site, Zn is bonded to one Li, six Mg, and five Zn atoms to form distorted ZnLiMg6Zn5 cuboctahedra that share corners with two equivalent LiMg6Zn6 cuboctahedra, corners with sixteen ZnMg6Zn6 cuboctahedra, edges with six ZnLiMg6Zn5 cuboctahedra, faces with three equivalent LiMg6Zn6 cuboctahedra, and faces with fifteen ZnMg6Zn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Li, six Mg, and four equivalent Zn atoms to form distorted ZnLi2Mg6Zn4 cuboctahedra that share corners with four equivalent LiMg6Zn6 cuboctahedra, corners with fourteen ZnLi2Mg6Zn4 cuboctahedra, edges with six ZnLi2Mg6Zn4 cuboctahedra, faces with six equivalent LiMg6Zn6 cuboctahedra, and faces with twelve ZnLi2Mg6Zn4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.60 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of face, edge, and corner-sharing ZnMg6Zn6 cuboctahedra. In the sixth Zn site, Zn is bonded to two Li, six Mg, and four equivalent Zn atoms to form distorted ZnLi2Mg6Zn4 cuboctahedra that share corners with four LiMg6Zn6 cuboctahedra, corners with fourteen ZnLiMg6Zn5 cuboctahedra, edges with six ZnLiMg6Zn5 cuboctahedra, faces with six LiMg6Zn6 cuboctahedra, and faces with twelve ZnLiMg6Zn5 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.60 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mg8Zn9 by Materials Project

Li7Mg8Zn9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted LiLi2Mg6Zn4 cuboctahedra that share corners with six equivalent LiLi2Mg6Zn4 cuboctahedra, corners with twelve ZnLi4Mg6Zn2 cuboctahedra, edges with two equivalent LiLi2Mg6Zn4 cuboctahedra, edges with four equivalent ZnLi3Mg6Zn3 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi4Mg6Zn2 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.07–3.12 Å. There are a spread of Li–Zn bond distances ranging from 2.60–2.65 Å. In the second Li site, Li is bonded to six Mg and six Zn atoms to form distorted LiMg6Zn6 cuboctahedra that share corners with fifteen ZnLi3Mg6Zn3 cuboctahedra, edges with six equivalent ZnLi4Mg6Zn2 cuboctahedra, faces with six ZnLi4Mg6Zn2 cuboctahedra, and faces with thirteen LiLi2Mg6Zn4 cuboctahedra. All Li–Mg bond lengths are 3.06 Å. There are three shorter (2.65 Å) and three longer (2.67 Å) Li–Zn bond lengths. In the third Li site, Li is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted LiLi2Mg6Zn4 cuboctahedra that share corners with six equivalent LiLi2Mg6Zn4 cuboctahedra, corners with twelve ZnLi4Mg6Zn2 cuboctahedra, edges with two equivalent LiLi2Mg6Zn4 cuboctahedra, edges with four ZnLi2Mg6Zn4 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi3Mg6Zn3 cuboctahedra. Both Li–Li bond lengths are 2.62 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.12 Å. There are two shorter (2.60 Å) and two longer (2.65 Å) Li–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Li, four Mg, and seven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.29 Å. There are a spread of Mg–Zn bond distances ranging from 3.05–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Li, three equivalent Mg, and six Zn atoms. There are three shorter (3.04 Å) and three longer (3.06 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Li, three equivalent Mg, and six Zn atoms. All Mg–Mg bond lengths are 3.19 Å. All Mg–Zn bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to five Li, four Mg, and seven Zn atoms. The Mg–Mg bond length is 3.28 Å. There are a spread of Mg–Zn bond distances ranging from 3.07–3.13 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Li, six Mg, and two equivalent Zn atoms to form distorted ZnLi4Mg6Zn2 cuboctahedra that share corners with eight LiLi2Mg6Zn4 cuboctahedra, corners with ten ZnLi3Mg6Zn3 cuboctahedra, edges with two equivalent ZnLi2Mg6Zn4 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with six LiLi2Mg6Zn4 cuboctahedra, and faces with twelve ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. In the second Zn site, Zn is bonded to four Li, six Mg, and two Zn atoms to form distorted ZnLi4Mg6Zn2 cuboctahedra that share corners with six ZnLi4Mg6Zn2 cuboctahedra, corners with nine LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent LiMg6Zn6 cuboctahedra, edges with four equivalent ZnLi4Mg6Zn2 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with eleven ZnLi4Mg6Zn2 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to three Li, six Mg, and three Zn atoms to form distorted ZnLi3Mg6Zn3 cuboctahedra that share corners with eight ZnLi4Mg6Zn2 cuboctahedra, corners with ten LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent ZnLi3Mg6Zn3 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with seven LiLi2Mg6Zn4 cuboctahedra, and faces with eleven ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.63 Å. In the fourth Zn site, Zn is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted ZnLi2Mg6Zn4 cuboctahedra that share corners with six equivalent ZnLi3Mg6Zn3 cuboctahedra, corners with twelve LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent ZnLi4Mg6Zn2 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗