Materials Data on Sm3Zn22 by Materials Project

Abstract

Sm3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.10–3.67 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.13–3.45 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with fifteen ZnSm2Zn10 cuboctahedra, edges with four ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the second Zn site, Zn is bonded to three Sm and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnSm3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the third Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with nineteen ZnSm2Zn10 cuboctahedra, edges with two equivalent ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.71 Å. In the fourth Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form ZnSm2Zn10 cuboctahedra that share corners with eighteen ZnSm2Zn10 cuboctahedra, edges with eight ZnSm3Zn9 cuboctahedra, and faces with eighteen ZnSm2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and nine Zn atoms. Both Zn–Zn bond lengths are 2.84 Å.