Materials Data on Zn2(PS3)3 by Materials Project
Zn2(PS3)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn2(PS3)3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.44 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. In the second P+4.67+ site, P+4.67+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.08 Å) P–S bond lengths. In the third P+4.67+ site, P+4.67+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P+4.67+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two P+4.67+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Zn2+ and one P+4.67+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two P+4.67+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one P+4.67+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P+4.67+ atom.