Materials Data on Na3Zr by Materials Project

Abstract

Na3Zr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Zr atoms to form distorted NaNa8Zr4 cuboctahedra that share corners with four equivalent ZrNa12 cuboctahedra, corners with fourteen equivalent NaNa8Zr4 cuboctahedra, edges with six equivalent ZrNa12 cuboctahedra, edges with twelve equivalent NaNa8Zr4 cuboctahedra, faces with four equivalent ZrNa12 cuboctahedra, and faces with sixteen equivalent NaNa8Zr4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.44–3.48 Å. There are two shorter (3.44 Å) and two longer (3.47 Å) Na–Zr bond lengths. Zr is bonded to twelve equivalent Na atoms to form ZrNa12 cuboctahedra that share corners with six equivalent ZrNa12 cuboctahedra, corners with twelve equivalent NaNa8Zr4 cuboctahedra, edges with eighteen equivalent NaNa8Zr4 cuboctahedra, faces with eight equivalent ZrNa12 cuboctahedra, and faces with twelve equivalent NaNa8Zr4 cuboctahedra.