Materials Data on Ba(AlCl4)2 by Materials Project
Ba(AlCl4)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Ba(AlCl4)2 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.25 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ba2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ba2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+ and one Al3+ atom.