Materials Data on Li7Mg8Zn9 by Materials Project

Abstract

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.