Materials Data on TiCuNO4F7 by Materials Project

doi:10.17188/1727224

Title: Materials Data on TiCuNO4F7 by Materials Project

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Abstract

(TiCu(O2F3)2)2N2F2 crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ammonia molecules, two hydrofluoric acid molecules, and two TiCu(O2F3)2 clusters. In each TiCu(O2F3)2 cluster, Ti is bonded to six F atoms to form TiF6 octahedra that share a cornercorner with one CuO4F square pyramid. There are a spread of Ti–F bond distances ranging from 1.85–1.91 Å. Cu is bonded to four equivalent O and one F atom to form distorted CuO4F square pyramids that share a cornercorner with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.81 Å. The Cu–F bond length is 2.31 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Ti and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Ti atom. In the third F site, F is bonded in a single-bond geometry to one Ti atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1193717

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; TiCuNO4F7; Cu-F-N-O-Ti

OSTI Identifier:: 1727224

DOI:: https://doi.org/10.17188/1727224

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                    The Materials Project. Materials Data on TiCuNO4F7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727224.

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                    The Materials Project. Materials Data on TiCuNO4F7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727224

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                    The Materials Project. 2020.  
"Materials Data on TiCuNO4F7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727224.  https://www.osti.gov/servlets/purl/1727224. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1727224,

  title        = {Materials Data on TiCuNO4F7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(TiCu(O2F3)2)2N2F2 crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ammonia molecules, two hydrofluoric acid molecules, and two TiCu(O2F3)2 clusters. In each TiCu(O2F3)2 cluster, Ti is bonded to six F atoms to form TiF6 octahedra that share a cornercorner with one CuO4F square pyramid. There are a spread of Ti–F bond distances ranging from 1.85–1.91 Å. Cu is bonded to four equivalent O and one F atom to form distorted CuO4F square pyramids that share a cornercorner with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.81 Å. The Cu–F bond length is 2.31 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Ti and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Ti atom. In the third F site, F is bonded in a single-bond geometry to one Ti atom.},

  doi          = {10.17188/1727224},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1727224

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