Materials Data on LuAg4 by Materials Project

Abstract

LuAg4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Lu is bonded to twelve Ag atoms to form LuAg12 cuboctahedra that share corners with twelve AgLu3Ag9 cuboctahedra, edges with eight equivalent LuAg12 cuboctahedra, edges with sixteen AgLu3Ag9 cuboctahedra, faces with two equivalent LuAg12 cuboctahedra, and faces with sixteen AgLu3Ag9 cuboctahedra. There are eight shorter (3.00 Å) and four longer (3.05 Å) Lu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.97–3.06 Å. In the second Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.06 Å) Ag–Ag bond lengths.