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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiZn3 by Materials Project

LiZn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to fourteen Zn atoms. There are eight shorter (2.66 Å) and six longer (3.07 Å) Li–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Li and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnLi4Zn4 tetrahedra. All Zn–Zn bond lengths are 2.66 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn3 by Materials Project

LiZn3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Zn atoms to form LiZn12 cuboctahedra that share corners with six equivalent LiZn12 cuboctahedra, corners with twelve equivalent ZnLi4Zn8 cuboctahedra, edges with eighteen equivalent ZnLi4Zn8 cuboctahedra, faces with eight equivalent LiZn12 cuboctahedra, and faces with twelve equivalent ZnLi4Zn8 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.76 Å) Li–Zn bond lengths. Zn is bonded to four equivalent Li and eight equivalent Zn atoms to form distorted ZnLi4Zn8 cuboctahedra that share corners with four equivalent LiZn12 cuboctahedra, corners with fourteen equivalent ZnLi4Zn8 cuboctahedra, edges with six equivalent LiZn12 cuboctahedra, edges with twelve equivalent ZnLi4Zn8 cuboctahedra, faces with four equivalent LiZn12 cuboctahedra, and faces with sixteen equivalent ZnLi4Zn8 cuboctahedra. There are six shorter (2.74 Å) and two longer (2.78 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn3 by Materials Project

LiZn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to six equivalent Zn atoms to form distorted LiZn6 cuboctahedra that share corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent LiZn6 cuboctahedra, and faces with two equivalent ZnZn12 cuboctahedra. There are two shorter (2.72 Å) and four longer (2.73 Å) Li–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent LiZn6 cuboctahedra, corners with eighteen ZnZn12 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent LiZn6 cuboctahedra, and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.73–2.80 Å. In the second Zn site, Zn is bonded to three equivalent Li and three equivalent Zn atoms to form distorted ZnLi3Zn3 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, and faces with two equivalent ZnLi3Zn3 cuboctahedra.

36 MATERIALS SCIENCE↗