Materials Data on CaYb3 by Materials Project

Abstract

CaYb3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Yb atoms to form CaCa2Yb10 cuboctahedra that share corners with twelve equivalent CaCa2Yb10 cuboctahedra, edges with four equivalent CaCa2Yb10 cuboctahedra, edges with twenty YbCa4Yb8 cuboctahedra, faces with two equivalent CaCa2Yb10 cuboctahedra, and faces with sixteen YbCa4Yb8 cuboctahedra. Both Ca–Ca bond lengths are 3.79 Å. There are a spread of Ca–Yb bond distances ranging from 3.80–3.96 Å. There are three 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 CaCa2Yb10 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaCa2Yb10 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.79–3.96 Å. In the second 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 CaCa2Yb10 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaCa2Yb10 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.79–3.91 Å. In the third Yb site, Yb is bonded to two equivalent Ca and ten Yb atoms to form YbCa2Yb10 cuboctahedra that share corners with twelve equivalent YbCa2Yb10 cuboctahedra, edges with four equivalent CaCa2Yb10 cuboctahedra, edges with twenty YbCa4Yb8 cuboctahedra, faces with eight equivalent CaCa2Yb10 cuboctahedra, and faces with ten YbCa4Yb8 cuboctahedra. Both Yb–Yb bond lengths are 3.79 Å.