Materials Data on Ba(SO4)5 by Materials Project

doi:10.17188/1716481

Title: Materials Data on Ba(SO4)5 by Materials Project

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Abstract

Ba(SO4)5 is Iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Ba(SO4)5 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1198200

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; Ba(SO4)5; Ba-O-S

OSTI Identifier:: 1716481

DOI:: https://doi.org/10.17188/1716481

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                    The Materials Project. Materials Data on Ba(SO4)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716481.

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                    The Materials Project. Materials Data on Ba(SO4)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716481

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                    The Materials Project. 2020.  
"Materials Data on Ba(SO4)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716481.  https://www.osti.gov/servlets/purl/1716481. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1716481,

  title        = {Materials Data on Ba(SO4)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(SO4)5 is Iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Ba(SO4)5 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the seventeenth O site, O is bonded in a single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a single-bond geometry to one S atom.},

  doi          = {10.17188/1716481},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1716481

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