Materials Data on NaLuCl4 by Materials Project

Abstract

NaLuCl4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with six equivalent LuCl6 octahedra, and an edgeedge with one LuCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Na–Cl bond distances ranging from 2.85–2.97 Å. Lu3+ is bonded to six Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NaCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with two equivalent LuCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Lu–Cl bond distances ranging from 2.51–2.69 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Lu3+ atoms.