Materials Data on CaYb3 by Materials Project

Abstract

CaYb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded to twelve Yb atoms to form CaYb12 cuboctahedra that share corners with four equivalent CaYb12 cuboctahedra, corners with eight equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen equivalent YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Ca–Yb bond distances ranging from 3.83–3.90 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.83–3.90 Å. In the second Yb site, Yb is bonded to four equivalent Ca and eight equivalent Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent YbCa4Yb8 cuboctahedra, corners with eight equivalent CaYb12 cuboctahedra, edges with twenty-four YbCa4Yb8 cuboctahedra, faces with six equivalent CaYb12 cuboctahedra, and faces with twelve YbCa4Yb8 cuboctahedra.