Materials Data on TiNF by Materials Project

doi:10.17188/1744809

Title: Materials Data on TiNF by Materials Project

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Abstract

TiNF crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNF sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiN4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ti–N bond lengths are 2.01 Å. Both Ti–F bond lengths are 2.04 Å. N3- is bonded to four equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 trigonal pyramids. F1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1071956

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; TiNF; F-N-Ti

OSTI Identifier:: 1744809

DOI:: https://doi.org/10.17188/1744809

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                    The Materials Project. Materials Data on TiNF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744809.

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                    The Materials Project. Materials Data on TiNF by Materials Project.  United States.  doi:https://doi.org/10.17188/1744809

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                    The Materials Project. 2020.  
"Materials Data on TiNF by Materials Project".  United States.  doi:https://doi.org/10.17188/1744809.  https://www.osti.gov/servlets/purl/1744809. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1744809,

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

  author       = {The Materials Project},

  abstractNote = {TiNF crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNF sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiN4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ti–N bond lengths are 2.01 Å. Both Ti–F bond lengths are 2.04 Å. N3- is bonded to four equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 trigonal pyramids. F1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.},

  doi          = {10.17188/1744809},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744809

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