Materials Data on ZrCl3 by Materials Project

Abstract

ZrCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZrCl3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six Cl1- atoms to form distorted edge-sharing ZrCl6 pentagonal pyramids. There are a spread of Zr–Cl bond distances ranging from 2.54–2.59 Å. In the second Zr3+ site, Zr3+ is bonded to six Cl1- atoms to form distorted edge-sharing ZrCl6 pentagonal pyramids. There are a spread of Zr–Cl bond distances ranging from 2.54–2.59 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.