Materials Data on NaLiICl by Materials Project

Abstract

NaLiICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form NaI2Cl4 octahedra that share corners with six equivalent NaI2Cl4 octahedra, edges with four equivalent NaI2Cl4 octahedra, and edges with eight equivalent LiI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.11 Å. All Na–Cl bond lengths are 2.89 Å. Li1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form LiI4Cl2 octahedra that share corners with six equivalent LiI4Cl2 octahedra, edges with four equivalent LiI4Cl2 octahedra, and edges with eight equivalent NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 2.89 Å. Both Li–Cl bond lengths are 3.11 Å. I1- is bonded to two equivalent Na1+ and four equivalent Li1+ atoms to form INa2Li4 octahedra that share corners with six equivalent INa2Li4 octahedra, edges with four equivalent INa2Li4 octahedra, and edges with eight equivalent ClNa4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Na1+ and two equivalent Li1+ atoms to form ClNa4Li2 octahedra that share corners with six equivalent ClNa4Li2 octahedra, edges with four equivalent ClNa4Li2 octahedra, and edges with eight equivalent INa2Li4 octahedra. The corner-sharing octahedral tilt angles are 0°.