Materials Data on K2Fe(PSe3)2 by Materials Project

Abstract

K2Fe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.98 Å. Fe2+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.62–2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Fe2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom.