Materials Data on NaErCl4 by Materials Project

Abstract

NaErCl4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight equivalent ErCl6 octahedra and edges with two equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Na–Cl bond distances ranging from 2.78–2.96 Å. Er3+ is bonded to six Cl1- atoms to form ErCl6 octahedra that share corners with eight equivalent NaCl6 octahedra and edges with two equivalent ErCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Er–Cl bond distances ranging from 2.54–2.73 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Er3+ atoms.