Materials Data on CrHO2 by Materials Project

doi:10.17188/1688032

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Title: Materials Data on CrHO2 by Materials Project

Dataset
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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:: 2020-05-03

Other Number(s):: mp-23910

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; Cr-H-O; CrHO2; crystal structure

OSTI Identifier:: 1688032

DOI:: https://doi.org/10.17188/1688032

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                    Materials Data on CrHO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688032.

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                    Materials Data on CrHO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688032

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                    2020.  
"Materials Data on CrHO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688032.  https://www.osti.gov/servlets/purl/1688032. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1688032,

  title        = {Materials Data on CrHO2 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          = {10.17188/1688032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688032

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Materials Data on CrHO2 by Materials Project

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CrOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one H1+ atom to form distorted corner-sharingmore »« less
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