Materials Data on NaCl by Materials Project

Abstract

NaCl is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are four shorter (2.87 Å) and two longer (2.89 Å) Na–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°.