Materials Data on NaSm(PS3)2 by Materials Project
NaSmP2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.99–3.42 Å. Sm3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.91–3.40 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sm3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sm3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom.