Materials Data on Na3Nd5Cl18 by Materials Project

Abstract

Na3Nd5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.01 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.20 Å) Na–Cl bond lengths. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.88–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.90 Å) and three longer (3.00 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Nd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nd3+ atoms.