Materials Data on NbPO5 by Materials Project

doi:10.17188/1713715

Title: Materials Data on NbPO5 by Materials Project

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Abstract

NbOPO4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbO3 ribbon oriented in the (1, 0, 0) direction and one PO2 ribbon oriented in the (1, 0, 0) direction. In the NbO3 ribbon, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.88 Å) and four longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the PO2 ribbon, P5+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There is two shorter (1.61 Å) and two longer (1.77 Å) P–O bond length. O2- is bonded in a water-like geometry to two equivalent P5+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1173424

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; NbPO5; Nb-O-P

OSTI Identifier:: 1713715

DOI:: https://doi.org/10.17188/1713715

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                    The Materials Project. Materials Data on NbPO5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1713715.

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                    The Materials Project. Materials Data on NbPO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1713715

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                    The Materials Project. 2019.  
"Materials Data on NbPO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1713715.  https://www.osti.gov/servlets/purl/1713715. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1713715,

  title        = {Materials Data on NbPO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbOPO4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbO3 ribbon oriented in the (1, 0, 0) direction and one PO2 ribbon oriented in the (1, 0, 0) direction. In the NbO3 ribbon, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.88 Å) and four longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the PO2 ribbon, P5+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There is two shorter (1.61 Å) and two longer (1.77 Å) P–O bond length. O2- is bonded in a water-like geometry to two equivalent P5+ atoms.},

  doi          = {10.17188/1713715},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1713715

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