Materials Data on Ca2PdWO6 by Materials Project

doi:10.17188/1714278

Title: Materials Data on Ca2PdWO6 by Materials Project

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Abstract

Ca2WPdO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.34–2.89 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 2.33–2.90 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1188106

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; Ca2PdWO6; Ca-O-Pd-W

OSTI Identifier:: 1714278

DOI:: https://doi.org/10.17188/1714278

Citation Formats


                    The Materials Project. Materials Data on Ca2PdWO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1714278.

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                    The Materials Project. Materials Data on Ca2PdWO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714278

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                    The Materials Project. 2019.  
"Materials Data on Ca2PdWO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714278.  https://www.osti.gov/servlets/purl/1714278. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1714278,

  title        = {Materials Data on Ca2PdWO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2WPdO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.34–2.89 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 2.33–2.90 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Pd–O bond distances ranging from 2.13–2.32 Å. In the second Pd2+ site, Pd2+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Pd–O bond distances ranging from 2.14–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W6+, and one Pd2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W6+, and one Pd2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W6+, and one Pd2+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W6+, and one Pd2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Pd2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Pd2+ atom.},

  doi          = {10.17188/1714278},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1714278

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