Materials Data on Na3Sm7Cl24 by Materials Project

Abstract

Na3Sm7Cl24 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 (2.98 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 (2.75 Å) and three longer (3.19 Å) Na–Cl bond lengths. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.83–2.99 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.85 Å) and three longer (2.99 Å) Sm–Cl bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.85–2.98 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.88–2.92 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Sm3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Sm2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Sm3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Sm3+ atoms.