Materials Data on Ta2CuO6 by Materials Project

doi:10.17188/1289306

Title: Materials Data on Ta2CuO6 by Materials Project

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Abstract

CuTa2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-754223

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; Ta2CuO6; Cu-O-Ta

OSTI Identifier:: 1289306

DOI:: https://doi.org/10.17188/1289306

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                    The Materials Project. Materials Data on Ta2CuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289306.

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                    The Materials Project. Materials Data on Ta2CuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289306

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                    The Materials Project. 2020.  
"Materials Data on Ta2CuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289306.  https://www.osti.gov/servlets/purl/1289306. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1289306,

  title        = {Materials Data on Ta2CuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTa2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.},

  doi          = {10.17188/1289306},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289306

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Materials Data on Ta2CuO6 by Materials Project

Dataset The Materials Project

CuTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CuO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalentmore »« less
Materials Data on Ta2CuO6 by Materials Project

Dataset The Materials Project

CuTa2O6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.88–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the third Ta5+ site, Ta5+ is bondedmore »« less
Materials Data on Ta2CuO6 by Materials Project

Dataset The Materials Project

CuTa2O6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent Cu2+ sites. In themore »« less
Materials Data on Ta2CuO6 by Materials Project

Dataset The Materials Project

CuTa2O6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å.more »« less
Materials Data on Ta2CuO6 by Materials Project

Dataset The Materials Project

CuTa2O6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths aremore »« less

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