Materials Data on NaSm2Cl6 by Materials Project
NaSm2Cl6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.90–3.34 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.96 Å) and three longer (2.98 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.97 Å) and three longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.85–3.22 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.83–3.26 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and three Sm+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra.