Materials Data on TiH2N2OF4 by Materials Project

doi:10.17188/1287687

Title: Materials Data on TiH2N2OF4 by Materials Project

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Abstract

(TiOF4)4(N2)3(NH4)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six ammonia molecules; two ammonium molecules; and two TiOF4 ribbons oriented in the (0, 1, 0) direction. In each TiOF4 ribbon, Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 30°. Both Ti–O bond lengths are 2.02 Å. All Ti–F bond lengths are 1.86 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-733577

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; TiH2N2OF4; F-H-N-O-Ti

OSTI Identifier:: 1287687

DOI:: https://doi.org/10.17188/1287687

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                    The Materials Project. Materials Data on TiH2N2OF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287687.

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                    The Materials Project. Materials Data on TiH2N2OF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287687

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                    The Materials Project. 2020.  
"Materials Data on TiH2N2OF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287687.  https://www.osti.gov/servlets/purl/1287687. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1287687,

  title        = {Materials Data on TiH2N2OF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(TiOF4)4(N2)3(NH4)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six ammonia molecules; two ammonium molecules; and two TiOF4 ribbons oriented in the (0, 1, 0) direction. In each TiOF4 ribbon, Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 30°. Both Ti–O bond lengths are 2.02 Å. All Ti–F bond lengths are 1.86 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.},

  doi          = {10.17188/1287687},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287687

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