Materials Data on Nd3Zn22 by Materials Project

Abstract

Nd3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.67 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.15–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Nd and ten Zn atoms to form distorted ZnNd2Zn10 cuboctahedra that share corners with fifteen ZnNd2Zn10 cuboctahedra, edges with four ZnNd3Zn9 cuboctahedra, and faces with twenty ZnNd2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the second Zn site, Zn is bonded to three Nd and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnNd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.77 Å. In the third Zn site, Zn is bonded to two Nd and ten Zn atoms to form distorted ZnNd2Zn10 cuboctahedra that share corners with nineteen ZnNd2Zn10 cuboctahedra, edges with two equivalent ZnNd3Zn9 cuboctahedra, and faces with twenty ZnNd2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.68 Å. In the fourth Zn site, Zn is bonded to two equivalent Nd and ten Zn atoms to form ZnNd2Zn10 cuboctahedra that share corners with eighteen ZnNd2Zn10 cuboctahedra, edges with eight ZnNd3Zn9 cuboctahedra, and faces with eighteen ZnNd2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Nd and nine Zn atoms. Both Zn–Zn bond lengths are 2.82 Å.