Materials Data on Ti3N2O3 by Materials Project

doi:10.17188/1289748

Title: Materials Data on Ti3N2O3 by Materials Project

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Abstract

Ti3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six equivalent TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are two shorter (2.00 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.95–2.21 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+more » atoms.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-755054

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; Ti3N2O3; N-O-Ti

OSTI Identifier:: 1289748

DOI:: https://doi.org/10.17188/1289748

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                    The Materials Project. Materials Data on Ti3N2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289748.

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                    The Materials Project. Materials Data on Ti3N2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289748

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                    The Materials Project. 2020.  
"Materials Data on Ti3N2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289748.  https://www.osti.gov/servlets/purl/1289748. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289748,

  title        = {Materials Data on Ti3N2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six equivalent TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are two shorter (2.00 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.95–2.21 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.},

  doi          = {10.17188/1289748},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289748

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