Materials Data on FeNi(PS3)2 by Materials Project

Abstract

FeNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one FeNi(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 NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.47–2.60 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent FeS6 octahedra. There are two shorter (2.44 Å) and four longer (2.48 Å) Ni–S bond lengths. 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 Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Ni2+, and one P4+ atom.