Materials Data on InPO4 by Materials Project

doi:10.17188/1198794

Title: Materials Data on InPO4 by Materials Project

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Abstract

InPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.08–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-22569

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; InPO4; In-O-P

OSTI Identifier:: 1198794

DOI:: https://doi.org/10.17188/1198794

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                    The Materials Project. Materials Data on InPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198794.

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                    The Materials Project. Materials Data on InPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198794

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                    The Materials Project. 2020.  
"Materials Data on InPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198794.  https://www.osti.gov/servlets/purl/1198794. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1198794,

  title        = {Materials Data on InPO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {InPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.08–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom.},

  doi          = {10.17188/1198794},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1198794

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