Materials Data on NaTbCl4 by Materials Project

Abstract

NaTbCl4 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 2.80–3.31 Å. Tb3+ is bonded to seven Cl1- atoms to form edge-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.60–2.81 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 Tb3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Tb2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing ClNa2Tb2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Tb3+ atoms.