Materials Data on CdFe(PS3)2 by Materials Project

Abstract

FeCd(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one FeCd(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with three equivalent CdS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.46–2.61 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share edges with three equivalent FeS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Cd2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+, one Cd2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Cd2+, and one P4+ atom.