Materials Data on Ba12FeSi3S20 by Materials Project

Abstract

Ba12FeSi3S20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.80 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.82 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.52 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.08–3.59 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.48 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.61 Å. Fe3+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Fe–S bond distances ranging from 2.17–2.22 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are sixteen inequivalent S+1.95- sites. In the first S+1.95- site, S+1.95- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the second S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third S+1.95- site, S+1.95- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the fourth S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the fifth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the sixth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the seventh S+1.95- site, S+1.95- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the eighth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the ninth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the tenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the eleventh S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the twelfth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the thirteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fifteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the sixteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.