Materials Data on Fe2S by Materials Project

Abstract

FeFeS crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two S atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–S bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.21–2.42 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.24 Å) and two longer (2.32 Å) Fe–S bond lengths. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to three S atoms. There are one shorter (2.22 Å) and two longer (2.56 Å) Fe–S bond lengths. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.18 Å) and two longer (2.23 Å) Fe–S bond lengths. In the seventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.19 Å) and one longer (2.20 Å) Fe–S bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Fe–S bond lengths. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. All Fe–S bond lengths are 2.25 Å. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the twelfth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Fe–S bond lengths. In the thirteenth Fe site, Fe is bonded in a rectangular see-saw-like geometry to four S atoms. There are two shorter (2.21 Å) and two longer (2.35 Å) Fe–S bond lengths. In the fourteenth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are two shorter (2.18 Å) and one longer (2.20 Å) Fe–S bond lengths. There are seven inequivalent S sites. In the first S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the second S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the third S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fourth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fifth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the sixth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the seventh S site, S is bonded in a 7-coordinate geometry to seven Fe atoms.