Materials Data on In3NO3 by Materials Project

doi:10.17188/1305916

Title: Materials Data on In3NO3 by Materials Project

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Abstract

In3NO3 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form InN2O4 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. Both In–N bond lengths are 2.18 Å. All In–O bond lengths are 2.29 Å. In the second In3+ site, In3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing InNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. The In–N bond length is 2.13 Å. All In–O bond lengths are 2.15 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six equivalent InN2O4 octahedra. All In–O bond lengths are 2.22 Å. N3- is bonded to four In3+ atoms to form distorted corner-sharing NIn4 tetrahedra. O2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-778848

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; In3NO3; In-N-O

OSTI Identifier:: 1305916

DOI:: https://doi.org/10.17188/1305916

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                    The Materials Project. Materials Data on In3NO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305916.

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                    The Materials Project. Materials Data on In3NO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305916

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                    The Materials Project. 2020.  
"Materials Data on In3NO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305916.  https://www.osti.gov/servlets/purl/1305916. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1305916,

  title        = {Materials Data on In3NO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In3NO3 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form InN2O4 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. Both In–N bond lengths are 2.18 Å. All In–O bond lengths are 2.29 Å. In the second In3+ site, In3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing InNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. The In–N bond length is 2.13 Å. All In–O bond lengths are 2.15 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six equivalent InN2O4 octahedra. All In–O bond lengths are 2.22 Å. N3- is bonded to four In3+ atoms to form distorted corner-sharing NIn4 tetrahedra. O2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms.},

  doi          = {10.17188/1305916},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1305916

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