Materials Data on LiZr2Pb by Materials Project

Abstract

LiZr2Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Zr atoms to form distorted LiZr6 cuboctahedra that share corners with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, corners with twelve equivalent PbZr6 cuboctahedra, edges with six equivalent LiZr6 cuboctahedra, edges with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, and faces with two equivalent PbZr6 cuboctahedra. All Li–Zr bond lengths are 3.21 Å. Zr is bonded to three equivalent Li, six equivalent Zr, and three equivalent Pb atoms to form distorted ZrLi3Zr6Pb3 cuboctahedra that share corners with six equivalent LiZr6 cuboctahedra, corners with six equivalent PbZr6 cuboctahedra, corners with eighteen equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent LiZr6 cuboctahedra, edges with six equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent PbZr6 cuboctahedra, and faces with eight equivalent ZrLi3Zr6Pb3 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. All Zr–Pb bond lengths are 3.19 Å. Pb is bonded to six equivalent Zr atoms to form distorted PbZr6 cuboctahedra that share corners with twelve equivalent LiZr6 cuboctahedra, corners with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent PbZr6 cuboctahedra, edges with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, and faces with two equivalent LiZr6 cuboctahedra.