Materials Data on ThCl3O8 by Materials Project

doi:10.17188/1680951

Title: Materials Data on ThCl3O8 by Materials Project

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Abstract

ThO8Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ThO8Cl3 ribbon oriented in the (1, 0, 0) direction. Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.13–3.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a water-like geometry to two equivalent Th atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1208506

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; ThCl3O8; Cl-O-Th

OSTI Identifier:: 1680951

DOI:: https://doi.org/10.17188/1680951

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                    The Materials Project. Materials Data on ThCl3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680951.

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                    The Materials Project. Materials Data on ThCl3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680951

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                    The Materials Project. 2020.  
"Materials Data on ThCl3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680951.  https://www.osti.gov/servlets/purl/1680951. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1680951,

  title        = {Materials Data on ThCl3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThO8Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ThO8Cl3 ribbon oriented in the (1, 0, 0) direction. Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.13–3.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a water-like geometry to two equivalent Th atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.58 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms.},

  doi          = {10.17188/1680951},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680951

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