Materials Data on Fe(PS3)2 by Materials Project

Fe(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Fe(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.28–2.40 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom.