Materials Data on Ti3Zn22 by Materials Project

Abstract

Ti3Zn22 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.79–3.25 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to sixteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.86–3.11 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.12 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.71 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two Ti and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.78 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to three Ti and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.43–2.83 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to two Ti and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.96 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to two Ti and nine Zn atoms. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ti and nine Zn atoms.