Materials Data on Ca3Zr2O7 by Materials Project

doi:10.17188/1290333

Title: Materials Data on Ca3Zr2O7 by Materials Project

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Abstract

Ca3Zr2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.36 Å) and four longer (2.47 Å) Ca–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-756052

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; Ca3Zr2O7; Ca-O-Zr

OSTI Identifier:: 1290333

DOI:: https://doi.org/10.17188/1290333

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                    The Materials Project. Materials Data on Ca3Zr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290333.

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                    The Materials Project. Materials Data on Ca3Zr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290333

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                    The Materials Project. 2020.  
"Materials Data on Ca3Zr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290333.  https://www.osti.gov/servlets/purl/1290333. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1290333,

  title        = {Materials Data on Ca3Zr2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Zr2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.36 Å) and four longer (2.47 Å) Ca–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Zr4+ atoms.},

  doi          = {10.17188/1290333},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290333

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