Materials Data on Ce3Zn11 by Materials Project

Abstract

Ce3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to sixteen Zn atoms to form distorted CeZn16 cuboctahedra that share corners with four equivalent ZnZn8 cuboctahedra, faces with two equivalent CeZn16 cuboctahedra, and faces with two equivalent ZnZn8 cuboctahedra. There are a spread of Ce–Zn bond distances ranging from 3.11–3.57 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to fourteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.06–3.23 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five Ce and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.48–2.79 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. There are one shorter (2.67 Å) and two longer (2.92 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Ce and eight Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the fourth Zn site, Zn is bonded to eight Zn atoms to form distorted ZnZn8 cuboctahedra that share corners with four equivalent CeZn16 cuboctahedra, edges with two equivalent ZnZn8 cuboctahedra, and faces with two equivalent CeZn16 cuboctahedra.