Materials Data on ThP2O9 by Materials Project

doi:10.17188/1655600

Title: Materials Data on ThP2O9 by Materials Project

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Abstract

ThP2O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.81 Å. There are two 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 1.53–1.58 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 1.51–1.75 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom. In the second O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Th and one P atom.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1196694

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; ThP2O9; O-P-Th

OSTI Identifier:: 1655600

DOI:: https://doi.org/10.17188/1655600

Citation Formats


                    The Materials Project. Materials Data on ThP2O9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1655600.

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                    The Materials Project. Materials Data on ThP2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655600

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                    The Materials Project. 2019.  
"Materials Data on ThP2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655600.  https://www.osti.gov/servlets/purl/1655600. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1655600,

  title        = {Materials Data on ThP2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThP2O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.81 Å. There are two 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 1.53–1.58 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 1.51–1.75 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom. In the second O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the sixth O site, O is bonded in a linear geometry to one Th and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.34 Å. In the ninth O site, O is bonded in a water-like geometry to one Th and one O atom.},

  doi          = {10.17188/1655600},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1655600

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