Materials Data on Ce4Y2O11 by Materials Project

doi:10.17188/1291654

Title: Materials Data on Ce4Y2O11 by Materials Project

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Abstract

Ce4Y2O11 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.48 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.40 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form distorted OCe2Y2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with twelve OCe2Y2 tetrahedra and edges withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-760491

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; Ce4Y2O11; Ce-O-Y

OSTI Identifier:: 1291654

DOI:: https://doi.org/10.17188/1291654

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                    The Materials Project. Materials Data on Ce4Y2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291654.

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                    The Materials Project. Materials Data on Ce4Y2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291654

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                    The Materials Project. 2020.  
"Materials Data on Ce4Y2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291654.  https://www.osti.gov/servlets/purl/1291654. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1291654,

  title        = {Materials Data on Ce4Y2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce4Y2O11 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.48 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.40 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form distorted OCe2Y2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with twelve OCe2Y2 tetrahedra and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe2Y2 tetrahedra and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.},

  doi          = {10.17188/1291654},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291654

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