Materials Data on Rb3Ba by Materials Project

Abstract

Rb3Ba 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 Ba atoms to form RbRb8Ba4 cuboctahedra that share corners with twelve equivalent RbRb8Ba4 cuboctahedra, edges with eight equivalent BaRb12 cuboctahedra, edges with sixteen RbRb8Ba4 cuboctahedra, faces with four equivalent BaRb12 cuboctahedra, and faces with fourteen RbRb8Ba4 cuboctahedra. There are four shorter (4.77 Å) and four longer (5.00 Å) Rb–Rb bond lengths. All Rb–Ba bond lengths are 5.00 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ba atoms to form distorted RbRb8Ba4 cuboctahedra that share corners with four equivalent RbRb8Ba4 cuboctahedra, corners with eight equivalent BaRb12 cuboctahedra, edges with twenty-four RbRb8Ba4 cuboctahedra, faces with six equivalent BaRb12 cuboctahedra, and faces with twelve RbRb8Ba4 cuboctahedra. All Rb–Ba bond lengths are 4.77 Å. Ba is bonded to twelve Rb atoms to form BaRb12 cuboctahedra that share corners with four equivalent BaRb12 cuboctahedra, corners with eight equivalent RbRb8Ba4 cuboctahedra, edges with eight equivalent BaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ba4 cuboctahedra, faces with four equivalent BaRb12 cuboctahedra, and faces with fourteen RbRb8Ba4 cuboctahedra.