Materials Data on TiCu3O4 by Materials Project

doi:10.17188/1291024

Title: Materials Data on TiCu3O4 by Materials Project

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Abstract

Cu3TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cu+1.33+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-21

Other Number(s):: mp-758229

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; TiCu3O4; Cu-O-Ti

OSTI Identifier:: 1291024

DOI:: https://doi.org/10.17188/1291024

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                    The Materials Project. Materials Data on TiCu3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291024.

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                    The Materials Project. Materials Data on TiCu3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291024

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                    The Materials Project. 2020.  
"Materials Data on TiCu3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291024.  https://www.osti.gov/servlets/purl/1291024. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1291024,

  title        = {Materials Data on TiCu3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cu+1.33+ atoms.},

  doi          = {10.17188/1291024},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291024

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Materials Data on TiCu3O4 by Materials Project

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