Materials Data on NaGdCl4 by Materials Project

Abstract

NaGdCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.78–3.30 Å. Gd3+ is bonded to seven Cl1- atoms to form edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.62–2.83 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of corner and edge-sharing ClNa2Gd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Gd2 trigonal pyramids.