Materials Data on Ba5Fe4S11 by Materials Project

doi:10.17188/1277956

Title: Materials Data on Ba5Fe4S11 by Materials Project

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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.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-618964

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba5Fe4S11; Ba-Fe-S

OSTI Identifier:: 1277956

DOI:: https://doi.org/10.17188/1277956

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                    The Materials Project. Materials Data on Ba5Fe4S11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277956.

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                    The Materials Project. Materials Data on Ba5Fe4S11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277956

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                    The Materials Project. 2020.  
"Materials Data on Ba5Fe4S11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277956.  https://www.osti.gov/servlets/purl/1277956. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1277956,

  title        = {Materials Data on Ba5Fe4S11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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.},

  doi          = {10.17188/1277956},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277956

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