Materials Data on Zr4CdO9 by Materials Project

doi:10.17188/1282992

Title: Materials Data on Zr4CdO9 by Materials Project

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Abstract

Zr4CdO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.36 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted edge-sharing CdO6 octahedra. There are four shorter (2.31 Å) and two longer (2.33 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.60 Å) Cd–O bond lengths. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-676286

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; Zr4CdO9; Cd-O-Zr

OSTI Identifier:: 1282992

DOI:: https://doi.org/10.17188/1282992

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                    The Materials Project. Materials Data on Zr4CdO9 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1282992.

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                    The Materials Project. Materials Data on Zr4CdO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282992

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                    The Materials Project. 2017.  
"Materials Data on Zr4CdO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282992.  https://www.osti.gov/servlets/purl/1282992. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1282992,

  title        = {Materials Data on Zr4CdO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr4CdO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.36 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted edge-sharing CdO6 octahedra. There are four shorter (2.31 Å) and two longer (2.33 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.60 Å) Cd–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zr4+ and one Cd2+ atom to form distorted OZr3Cd tetrahedra that share corners with ten OZr3Cd tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to three Zr4+ and one Cd2+ atom to form distorted OZr3Cd tetrahedra that share corners with thirteen OZr3Cd tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Zr4+ and three Cd2+ atoms to form a mixture of edge and corner-sharing OZrCd3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six OZr3Cd tetrahedra and edges with four OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms.},

  doi          = {10.17188/1282992},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1282992

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