Materials Data on ZnIn3 by Materials Project

Abstract

ZnIn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Zn–In bond distances ranging from 3.12–3.18 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Zn–In bond distances ranging from 3.12–3.18 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are a spread of In–In bond distances ranging from 3.10–3.34 Å. In the second In site, In is bonded in a 4-coordinate geometry to four Zn and six In atoms. There are a spread of In–In bond distances ranging from 3.27–3.32 Å. In the third In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are two shorter (3.24 Å) and two longer (3.28 Å) In–In bond lengths. In the fourth In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are a spread of In–In bond distances ranging from 3.10–3.35 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to four Zn and six In atoms. The In–In bond length is 3.33 Å. In the sixth In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms.