Materials Data on Yb5Mg by Materials Project

Abstract

MgYb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to ten Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.55–3.98 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and eight Yb atoms to form distorted YbYb8Mg2 cuboctahedra that share corners with twenty-two YbYb8Mg2 cuboctahedra, edges with six YbYb11Mg cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.73–4.04 Å. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with fourteen YbYb8Mg2 cuboctahedra, edges with thirteen YbYb11Mg cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.58–3.93 Å. In the third Yb site, Yb is bonded to one Mg and eleven Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb11Mg cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.92 Å. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb8Mg2 cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.83 Å) Yb–Yb bond lengths. In the fifth Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb9Mg3 cuboctahedra. Both Yb–Yb bond lengths are 3.83 Å.