Materials Data on NaCl3 by Materials Project

NaCl3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaCl3 sheets oriented in the (1, 0, 0) direction. Na is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.89–3.11 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to two equivalent Na and one Cl atom. The Cl–Cl bond length is 2.20 Å. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Na and one Cl atom. The Cl–Cl bond length is 2.44 Å. In the third Cl site, Cl is bonded in a linear geometry to two Cl atoms.