Materials Data on NaTi4(CuO4)3 by Materials Project

doi:10.17188/1709793

Title: Materials Data on NaTi4(CuO4)3 by Materials Project

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Abstract

NaTi4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.65 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu+2.33+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210001

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; NaTi4(CuO4)3; Cu-Na-O-Ti

OSTI Identifier:: 1709793

DOI:: https://doi.org/10.17188/1709793

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                    The Materials Project. Materials Data on NaTi4(CuO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1709793.

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                    The Materials Project. Materials Data on NaTi4(CuO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709793

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                    The Materials Project. 2020.  
"Materials Data on NaTi4(CuO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709793.  https://www.osti.gov/servlets/purl/1709793. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1709793,

  title        = {Materials Data on NaTi4(CuO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTi4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.65 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu+2.33+ atom.},

  doi          = {10.17188/1709793},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1709793

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