Materials Data on Ca2CuWO6 by Materials Project

doi:10.17188/1321528

Title: Materials Data on Ca2CuWO6 by Materials Project

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Abstract

Ca2WCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.12 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.85 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Cu–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, onemore »« less

Authors:: The Materials Project

Publication Date:: 2014-02-09

Other Number(s):: mvc-5779

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; Ca2CuWO6; Ca-Cu-O-W

OSTI Identifier:: 1321528

DOI:: https://doi.org/10.17188/1321528

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                    The Materials Project. Materials Data on Ca2CuWO6 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1321528.

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                    The Materials Project. Materials Data on Ca2CuWO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321528

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                    The Materials Project. 2014.  
"Materials Data on Ca2CuWO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321528.  https://www.osti.gov/servlets/purl/1321528. Pub date:Sun Feb 09 00:00:00 EST 2014

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@article{osti_1321528,

  title        = {Materials Data on Ca2CuWO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2WCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.12 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.85 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Cu–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+, one W6+, and one Cu2+ atom.},

  doi          = {10.17188/1321528},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

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DOI: https://doi.org/10.17188/1321528

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