Materials Data on Na3Pr5Cl18 by Materials Project

Abstract

Na3Pr5Cl18 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 (3.02 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 (3.18 Å) Na–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.93 Å) and three longer (2.99 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Pr2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Pr3+ atoms.