Materials Data on NaAlCl4 by Materials Project

Abstract

NaAlCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.46 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 3-coordinate geometry to two equivalent Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Al3+ atom.