Materials Data on NaScCl4 by Materials Project

Abstract

NaScCl4 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 ScCl6 octahedra, and an edgeedge with one ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Na–Cl bond distances ranging from 2.84–2.94 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.61 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 Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sc3+ atoms.