Materials Data on V2NiP2H6O13 by Materials Project

doi:10.17188/1681547

Title: Materials Data on V2NiP2H6O13 by Materials Project

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Abstract

V2NiP2H6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.33 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1179562

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; V2NiP2H6O13; H-Ni-O-P-V

OSTI Identifier:: 1681547

DOI:: https://doi.org/10.17188/1681547

Citation Formats


                    The Materials Project. Materials Data on V2NiP2H6O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681547.

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                    The Materials Project. Materials Data on V2NiP2H6O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681547

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                    The Materials Project. 2020.  
"Materials Data on V2NiP2H6O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681547.  https://www.osti.gov/servlets/purl/1681547. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1681547,

  title        = {Materials Data on V2NiP2H6O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2NiP2H6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.33 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.},

  doi          = {10.17188/1681547},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1681547

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