Materials Data on Tb(AlCl4)3 by Materials Project

Abstract

Tb(AlCl4)3 crystallizes in the trigonal P3_112 space group. The structure is one-dimensional and consists of one Tb(AlCl4)3 ribbon oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.75–2.93 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.24 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tb3+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tb3+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tb3+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Tb3+ and one Al3+ atom.