Materials Data on Ca2CeO4 by Materials Project

doi:10.17188/1290101

Title: Materials Data on Ca2CeO4 by Materials Project

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Abstract

Ca2CeO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. Ce4+ is bonded to six O2- atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.21 Å) and four longer (2.29 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Ce4+ atom to form a mixture of distorted corner and edge-sharing OCa4Ce square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-755597

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; Ca2CeO4; Ca-Ce-O

OSTI Identifier:: 1290101

DOI:: https://doi.org/10.17188/1290101

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                    The Materials Project. Materials Data on Ca2CeO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290101.

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                    The Materials Project. Materials Data on Ca2CeO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290101

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                    The Materials Project. 2020.  
"Materials Data on Ca2CeO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290101.  https://www.osti.gov/servlets/purl/1290101. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1290101,

  title        = {Materials Data on Ca2CeO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CeO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. Ce4+ is bonded to six O2- atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.21 Å) and four longer (2.29 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Ce4+ atom to form a mixture of distorted corner and edge-sharing OCa4Ce square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.},

  doi          = {10.17188/1290101},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290101

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