Materials Data on Ba5Fe4S11 by Materials Project

Abstract

Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.62 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the third Fe3+ site, Fe3+ 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 2.18–2.24 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to three Ba2+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and two Fe3+ atoms.