Materials Data on Ce2Zn17 by Materials Project

Abstract

Ce2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.09–3.40 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.16–3.48 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two Ce and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.96 Å. In the second Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with twenty-two ZnCe2Zn10 cuboctahedra, edges with ten ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 2-coordinate geometry to one Ce and thirteen Zn atoms. There are one shorter (2.63 Å) and three longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to three Ce and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.55 Å.