Materials Data on Li2Mg7Zn12 by Materials Project

Abstract

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.