Materials Data on Rb3Hf by Materials Project
Rb3Hf 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 Hf atoms to form distorted RbRb8Hf4 cuboctahedra that share corners with twelve equivalent RbRb8Hf4 cuboctahedra, edges with eight equivalent HfRb12 cuboctahedra, edges with sixteen RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with fourteen RbRb8Hf4 cuboctahedra. There are four shorter (4.35 Å) and four longer (4.39 Å) Rb–Rb bond lengths. All Rb–Hf bond lengths are 4.35 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Hf atoms to form RbRb8Hf4 cuboctahedra that share corners with four equivalent RbRb8Hf4 cuboctahedra, corners with eight equivalent HfRb12 cuboctahedra, edges with twenty-four RbRb8Hf4 cuboctahedra, faces with six equivalent HfRb12 cuboctahedra, and faces with twelve RbRb8Hf4 cuboctahedra. All Rb–Hf bond lengths are 4.39 Å. Hf is bonded to twelve Rb atoms to form HfRb12 cuboctahedra that share corners with four equivalent HfRb12 cuboctahedra, corners with eight equivalent RbRb8Hf4 cuboctahedra, edges with eight equivalent HfRb12 cuboctahedra, edges with sixteen equivalent RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with fourteen RbRb8Hf4 cuboctahedra.