Materials Data on Ba3FeS5 by Materials Project

Abstract

Ba3FeS5 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 2.97–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 2.99–3.41 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.02–3.83 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.81 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.44 Å) and three longer (2.70 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.49 Å) and three longer (2.62 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.51 Å) and three longer (2.59 Å) Fe–S bond lengths. There are ten inequivalent S+1.80- sites. In the first S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to five Ba2+ and two Fe3+ atoms. In the second S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to five Ba2+ and two Fe3+ atoms. In the third S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. The S–S bond length is 2.13 Å. In the fourth S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. The S–S bond length is 2.12 Å. In the fifth S+1.80- site, S+1.80- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the sixth S+1.80- site, S+1.80- is bonded in a 8-coordinate geometry to six Ba2+ and two S+1.80- atoms. There are one shorter (2.20 Å) and one longer (3.12 Å) S–S bond lengths. In the seventh S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. In the eighth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to six Ba2+ and one S+1.80- atom. In the ninth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the tenth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms.