Materials Data on La3Zn22 by Materials Project

Abstract

La3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.68 Å. In the second La site, La is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.50 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with fifteen ZnLa2Zn10 cuboctahedra, edges with four ZnLa3Zn9 cuboctahedra, and faces with twenty ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.91 Å. In the second Zn site, Zn is bonded to three La and nine Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the third Zn site, Zn is bonded to two La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with nineteen ZnLa2Zn10 cuboctahedra, edges with two equivalent ZnLa3Zn9 cuboctahedra, and faces with twenty ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent La and ten Zn atoms to form ZnLa2Zn10 cuboctahedra that share corners with eighteen ZnLa2Zn10 cuboctahedra, edges with eight ZnLa3Zn9 cuboctahedra, and faces with eighteen ZnLa2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent La and nine Zn atoms. Both Zn–Zn bond lengths are 2.88 Å.