Materials Data on TaMnNO2 by Materials Project

doi:10.17188/1662255

Title: Materials Data on TaMnNO2 by Materials Project

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Abstract

TaMnNO2 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with three equivalent MnN2O4 octahedra, corners with six equivalent TaN2O4 octahedra, edges with three equivalent MnN2O4 octahedra, and a faceface with one MnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.95 Å) and one longer (2.19 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. Mn2+ is bonded to two equivalent N3- and four O2- atoms to form distorted MnN2O4 octahedra that share corners with three equivalent TaN2O4 octahedra, corners with six equivalent MnN2O4 octahedra, edges with three equivalent TaN2O4 octahedra, and a faceface with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. N3- is bonded in a distorted see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1217938

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; TaMnNO2; Mn-N-O-Ta

OSTI Identifier:: 1662255

DOI:: https://doi.org/10.17188/1662255

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                    The Materials Project. Materials Data on TaMnNO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662255.

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                    The Materials Project. Materials Data on TaMnNO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662255

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                    The Materials Project. 2020.  
"Materials Data on TaMnNO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662255.  https://www.osti.gov/servlets/purl/1662255. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1662255,

  title        = {Materials Data on TaMnNO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaMnNO2 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with three equivalent MnN2O4 octahedra, corners with six equivalent TaN2O4 octahedra, edges with three equivalent MnN2O4 octahedra, and a faceface with one MnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.95 Å) and one longer (2.19 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. Mn2+ is bonded to two equivalent N3- and four O2- atoms to form distorted MnN2O4 octahedra that share corners with three equivalent TaN2O4 octahedra, corners with six equivalent MnN2O4 octahedra, edges with three equivalent TaN2O4 octahedra, and a faceface with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. N3- is bonded in a distorted see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1662255},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1662255

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