Materials Data on Na3La5Cl18 by Materials Project

Abstract

Na3La5Cl18 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. All Na–Cl bond lengths are 3.08 Å. 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 (3.13 Å) Na–Cl bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.95–2.99 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.95–3.00 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.95 Å) and three longer (3.00 Å) La–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 La3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent La3+ atoms.