Materials Data on KMnO2 by Materials Project

doi:10.17188/1745164

Title: Materials Data on KMnO2 by Materials Project

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Abstract

KMnO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. Mn3+ is bonded to five O2- atoms to form edge-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Mn3+ atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1016120

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; K-Mn-O; KMnO2; crystal structure

OSTI Identifier:: 1745164

DOI:: https://doi.org/10.17188/1745164

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                    Materials Data on KMnO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745164.

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                    Materials Data on KMnO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745164

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                    2020.  
"Materials Data on KMnO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745164.  https://www.osti.gov/servlets/purl/1745164. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1745164,

  title        = {Materials Data on KMnO2 by Materials Project},

  
  abstractNote = {KMnO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. Mn3+ is bonded to five O2- atoms to form edge-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Mn3+ atoms.},

  doi          = {10.17188/1745164},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1745164

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Materials Data on KMnO2 by Materials Project

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KMnO2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form edge-sharing KO6 octahedra. There are a spread of K–O bond distances ranging from 2.54–2.78 Å. Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.02 Å) and one longer (2.57 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+ and three equivalent Mn3+ atoms to form distorted edge-sharing OK3Mn3 octahedra. In the second O2- site, O2- is bonded in amore »« less
Materials Data on KMnO2 by Materials Project

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KMnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.14 Å. Mn3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bondedmore »« less
Materials Data on KMnO2 by Materials Project

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KMnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing KO6 octahedra. There are four shorter (2.69 Å) and two longer (2.76 Å) K–O bond lengths. Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms.
Materials Data on KMnO2 by Materials Project

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KMnO2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four shorter (2.77 Å) and two longer (2.79 Å) K–O bond lengths. Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms.
Materials Data on KMnO2 by Materials Project

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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

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