Materials Data on ThP2O7 by Materials Project

doi:10.17188/1263110

Title: Materials Data on ThP2O7 by Materials Project

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Abstract

ThP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Th4+ is bonded to six equivalent O2- atoms to form ThO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Th–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ThO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-5156

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; ThP2O7; O-P-Th

OSTI Identifier:: 1263110

DOI:: https://doi.org/10.17188/1263110

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                    The Materials Project. Materials Data on ThP2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263110.

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                    The Materials Project. Materials Data on ThP2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263110

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                    The Materials Project. 2020.  
"Materials Data on ThP2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263110.  https://www.osti.gov/servlets/purl/1263110. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1263110,

  title        = {Materials Data on ThP2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Th4+ is bonded to six equivalent O2- atoms to form ThO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Th–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ThO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom.},

  doi          = {10.17188/1263110},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1263110

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