Materials Data on CuTeO4 by Materials Project

doi:10.17188/1197634

Title: Materials Data on CuTeO4 by Materials Project

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Abstract

CuTeO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Cu–O bond distances ranging from 1.91–2.32 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Cu–O bond distances ranging from 1.99–2.35 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-22420

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; CuTeO4; Cu-O-Te

OSTI Identifier:: 1197634

DOI:: https://doi.org/10.17188/1197634

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                    The Materials Project. Materials Data on CuTeO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197634.

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                    The Materials Project. Materials Data on CuTeO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197634

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                    The Materials Project. 2020.  
"Materials Data on CuTeO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197634.  https://www.osti.gov/servlets/purl/1197634. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1197634,

  title        = {Materials Data on CuTeO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTeO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Cu–O bond distances ranging from 1.91–2.32 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Cu–O bond distances ranging from 1.99–2.35 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te6+ atoms.},

  doi          = {10.17188/1197634},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197634

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