Materials Data on Tb(Zn10Fe)2 by Materials Project

Abstract

Tb(FeZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.05 Å) and twelve longer (3.13 Å) Tb–Zn bond lengths. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with six equivalent FeZn12 cuboctahedra, edges with eighteen equivalent ZnTbZn10Fe cuboctahedra, and faces with six equivalent ZnTbZn10Fe cuboctahedra. There are six shorter (2.49 Å) and six longer (2.70 Å) Fe–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Tb and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. In the third Zn site, Zn is bonded to one Tb, one Fe, and ten Zn atoms to form distorted ZnTbZn10Fe cuboctahedra that share corners with fifteen equivalent ZnTbZn10Fe cuboctahedra, edges with two equivalent ZnTbZn10Fe cuboctahedra, edges with three equivalent FeZn12 cuboctahedra, a faceface with one FeZn12 cuboctahedra, and faces with fifteen equivalent ZnTbZn10Fe cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.81 Å.