Materials Data on LiTa2CuO6 by Materials Project

doi:10.17188/1289962

Title: Materials Data on LiTa2CuO6 by Materials Project

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Abstract

LiTa2CuO6 is Hydrophilite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are three shorter (2.00 Å) and three longer (2.02 Å) Ta–O bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-755367

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; LiTa2CuO6; Cu-Li-O-Ta

OSTI Identifier:: 1289962

DOI:: https://doi.org/10.17188/1289962

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                    The Materials Project. Materials Data on LiTa2CuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289962.

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                    The Materials Project. Materials Data on LiTa2CuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289962

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                    The Materials Project. 2020.  
"Materials Data on LiTa2CuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289962.  https://www.osti.gov/servlets/purl/1289962. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1289962,

  title        = {Materials Data on LiTa2CuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiTa2CuO6 is Hydrophilite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are three shorter (2.00 Å) and three longer (2.02 Å) Ta–O bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1289962},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289962

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