Materials Data on Na3Ce5Cl18 by Materials Project
Na3Ce5Cl18 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 (3.04 Å) and three longer (3.11 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 (3.17 Å) Na–Cl bond lengths. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.91–3.00 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.94 Å) and three longer (2.97 Å) Ce–Cl bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.92 Å) and three longer (3.00 Å) Ce–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Ce3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Ce2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Ce3+ atoms.