Materials Data on TaZn2CuO6 by Materials Project

doi:10.17188/1320918

Title: Materials Data on TaZn2CuO6 by Materials Project

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Abstract

TaCuZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ta–O bond length. Cu3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.54 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Cu3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Zn2+more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mvc-4255

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; TaZn2CuO6; Cu-O-Ta-Zn

OSTI Identifier:: 1320918

DOI:: https://doi.org/10.17188/1320918

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                    The Materials Project. Materials Data on TaZn2CuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320918.

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                    The Materials Project. Materials Data on TaZn2CuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320918

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                    The Materials Project. 2020.  
"Materials Data on TaZn2CuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320918.  https://www.osti.gov/servlets/purl/1320918. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1320918,

  title        = {Materials Data on TaZn2CuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaCuZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ta–O bond length. Cu3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.54 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Cu3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form corner-sharing OZn2Cu2 tetrahedra.},

  doi          = {10.17188/1320918},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1320918

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