Materials Data on K2Fe(PS3)2 by Materials Project

Abstract

K2Fe(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.90 Å. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.55 Å) and four longer (2.56 Å) Fe–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom.