DOI: 10.17188/1748925
title: Materials Data on ScZn6 by Materials Project

description: ScZn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to seventeen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.93–3.24 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.91–3.19 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.92–3.24 Å. There are seventeen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.76 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.73 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to three Sc and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.69 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the fifth 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 2.63–2.95 Å. In the sixth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.50–2.84 Å. In the seventh Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.83 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to one Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.37–2.56 Å. In the ninth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.66 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.61 Å. In the eleventh 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 2.63–3.04 Å. In the twelfth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. In the thirteenth Zn site, Zn is bonded in a distorted q6 geometry to three Sc and six Zn atoms. The Zn–Zn bond length is 2.58 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Sc and ten Zn atoms. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are one shorter (2.67 Å) and two longer (2.99 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å. In the seventeenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms.