Materials Data on Ni(WO4)2 (SG:2) by Materials Project

doi:10.17188/1263078

Title: Materials Data on Ni(WO4)2 (SG:2) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: Sat Apr 23 00:00:00 EDT 2016

Other Number(s):: mp-510764

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ni-O-W; Ni1 O8 W2; crystal structure; electronic bandstructure

OSTI Identifier:: 1263078

DOI:: https://doi.org/10.17188/1263078

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                    Materials Data on Ni(WO4)2 (SG:2) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1263078.

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                    Materials Data on Ni(WO4)2 (SG:2) by Materials Project.  United States.  doi:https://doi.org/10.17188/1263078

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                    2016.  
"Materials Data on Ni(WO4)2 (SG:2) by Materials Project".  United States.  doi:https://doi.org/10.17188/1263078.  https://www.osti.gov/servlets/purl/1263078. Pub date:Sat Apr 23 00:00:00 EDT 2016

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@article{osti_1263078,

  title        = {Materials Data on Ni(WO4)2 (SG:2) by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1263078},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Apr 23 00:00:00 EDT 2016},

  month        = {Sat Apr 23 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1263078

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Materials Data on Ni(WO4)2 by Materials Project

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Ni(WO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ni(WO4)2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.42 Å. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- ismore »« less
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