Materials Data on Na3Zr by Materials Project

Abstract

Na3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m 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 twelve equivalent NaNa8Zr4 cuboctahedra, edges with eight equivalent ZrNa12 cuboctahedra, edges with sixteen equivalent NaNa8Zr4 cuboctahedra, faces with four equivalent ZrNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Zr4 cuboctahedra. All Na–Na bond lengths are 3.45 Å. All Na–Zr bond lengths are 3.45 Å. Zr is bonded to twelve equivalent Na atoms to form ZrNa12 cuboctahedra that share corners with twelve equivalent ZrNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Zr4 cuboctahedra, faces with six equivalent ZrNa12 cuboctahedra, and faces with twelve equivalent NaNa8Zr4 cuboctahedra.