Materials Data on Rb3Zr by Materials Project

Abstract

Rb3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Zr atoms to form distorted RbRb8Zr4 cuboctahedra that share corners with twelve equivalent RbRb8Zr4 cuboctahedra, edges with eight equivalent ZrRb12 cuboctahedra, edges with sixteen RbRb8Zr4 cuboctahedra, faces with four equivalent ZrRb12 cuboctahedra, and faces with fourteen RbRb8Zr4 cuboctahedra. There are four shorter (4.37 Å) and four longer (4.44 Å) Rb–Rb bond lengths. All Rb–Zr bond lengths are 4.37 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Zr atoms to form RbRb8Zr4 cuboctahedra that share corners with four equivalent RbRb8Zr4 cuboctahedra, corners with eight equivalent ZrRb12 cuboctahedra, edges with twenty-four RbRb8Zr4 cuboctahedra, faces with six equivalent ZrRb12 cuboctahedra, and faces with twelve RbRb8Zr4 cuboctahedra. All Rb–Zr bond lengths are 4.44 Å. Zr is bonded to twelve Rb atoms to form ZrRb12 cuboctahedra that share corners with four equivalent ZrRb12 cuboctahedra, corners with eight equivalent RbRb8Zr4 cuboctahedra, edges with eight equivalent ZrRb12 cuboctahedra, edges with sixteen equivalent RbRb8Zr4 cuboctahedra, faces with four equivalent ZrRb12 cuboctahedra, and faces with fourteen RbRb8Zr4 cuboctahedra.