Materials Data on Na2GdCl5 by Materials Project

Abstract

Na2GdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 3.00–3.25 Å. Gd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.71–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four 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 distorted ClNa2Gd2 trigonal pyramids that share corners with six ClNa4Gd trigonal bipyramids, corners with six equivalent ClNa2Gd2 trigonal pyramids, edges with three ClNa4Gd trigonal bipyramids, and an edgeedge with one ClNa2Gd2 trigonal pyramid. In the third Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Gd3+ atom to form distorted ClNa4Gd trigonal bipyramids that share corners with four equivalent ClNa4Gd trigonal bipyramids, corners with eight equivalent ClNa2Gd2 trigonal pyramids, edges with three ClNa4Gd trigonal bipyramids, edges with two equivalent ClNa2Gd2 trigonal pyramids, and a faceface with one ClNa4Gd trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Gd3+ atom to form distorted ClNa4Gd trigonal bipyramids that share corners with eight ClNa4Gd trigonal bipyramids, corners with four equivalent ClNa2Gd2 trigonal pyramids, an edgeedge with one ClNa4Gd trigonal bipyramid, edges with four equivalent ClNa2Gd2 trigonal pyramids, and a faceface with one ClNa4Gd trigonal bipyramid.