Materials Data on FeS2 by Materials Project

Abstract

FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted corner and edge-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.32–2.43 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one S+1.50- atom. The S–S bond length is 2.20 Å. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one S+1.50- atom.