Materials Data on ThSe(IO7)2 by Materials Project

doi:10.17188/1653729

Title: Materials Data on ThSe(IO7)2 by Materials Project

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Abstract

ThSe(O7I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThSe(O7I)2 sheet oriented in the (1, 0, 0) direction. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.71 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.77 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the sixth O site,more »« less

Publication Date:: 2020-05-29

Other Number(s):: mp-1204730

DOE Contract Number:: AC02-05CH11231

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; I-O-Se-Th; ThSe(IO7)2; crystal structure

OSTI Identifier:: 1653729

DOI:: https://doi.org/10.17188/1653729

Citation Formats


                    Materials Data on ThSe(IO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1653729.

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                    Materials Data on ThSe(IO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653729

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                    2020.  
"Materials Data on ThSe(IO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653729.  https://www.osti.gov/servlets/purl/1653729. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1653729,

  title        = {Materials Data on ThSe(IO7)2 by Materials Project},

  
  abstractNote = {ThSe(O7I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThSe(O7I)2 sheet oriented in the (1, 0, 0) direction. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.71 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.77 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Se and one I atom. The O–I bond length is 2.55 Å. In the twelfth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Th and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.89 Å. There are two inequivalent I sites. In the first I site, I is bonded in a tetrahedral geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms.},

  doi          = {10.17188/1653729},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1653729

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