Materials Data on Th2P3O13 by Materials Project

doi:10.17188/1688982

Title: Materials Data on Th2P3O13 by Materials Project

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Abstract

Th2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.96 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.28–2.70 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the second O site, O is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1202168

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; Th2P3O13; O-P-Th

OSTI Identifier:: 1688982

DOI:: https://doi.org/10.17188/1688982

Citation Formats


                    The Materials Project. Materials Data on Th2P3O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688982.

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                    The Materials Project. Materials Data on Th2P3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688982

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                    The Materials Project. 2020.  
"Materials Data on Th2P3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688982.  https://www.osti.gov/servlets/purl/1688982. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1688982,

  title        = {Materials Data on Th2P3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.96 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.28–2.70 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the fifth O site, O is bonded in a linear geometry to one Th and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Th and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Th and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom.},

  doi          = {10.17188/1688982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688982

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