Materials Data on Sc3Zn17 by Materials Project

Abstract

Zn17Sc3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.94–3.23 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Sc and six Zn atoms. There are three shorter (2.57 Å) and three longer (2.64 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with four equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six equivalent ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.49–2.94 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.71 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.84 Å. In the fifth Zn site, Zn is bonded to three equivalent Sc and nine Zn atoms to form ZnSc3Zn9 cuboctahedra that share an edgeedge with one ZnSc3Zn9 cuboctahedra and faces with nine ZnSc2Zn10 cuboctahedra. The Zn–Zn bond length is 2.65 Å. In the sixth Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Sc and six Zn atoms. The Zn–Zn bond length is 2.49 Å.