DOE OSTI2020
SnPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.19 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.19 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 2.02–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn2+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom.