Materials Data on Rb3Ca by Materials Project

Abstract

Rb3Ca 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 Ca atoms to form distorted RbRb8Ca4 cuboctahedra that share corners with twelve equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra. There are four shorter (4.66 Å) and four longer (4.74 Å) Rb–Rb bond lengths. All Rb–Ca bond lengths are 4.74 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ca atoms to form RbRb8Ca4 cuboctahedra that share corners with four equivalent RbRb8Ca4 cuboctahedra, corners with eight equivalent CaRb12 cuboctahedra, edges with twenty-four RbRb8Ca4 cuboctahedra, faces with six equivalent CaRb12 cuboctahedra, and faces with twelve RbRb8Ca4 cuboctahedra. All Rb–Ca bond lengths are 4.66 Å. Ca is bonded to twelve Rb atoms to form distorted CaRb12 cuboctahedra that share corners with four equivalent CaRb12 cuboctahedra, corners with eight equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra.