Materials Data on Fe4S5 by Materials Project

Abstract

Fe4S5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe4S5 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.17 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.17 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms.