Materials Data on Ce3SiN3O2 by Materials Project

doi:10.17188/1707145

Title: Materials Data on Ce3SiN3O2 by Materials Project

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Abstract

Ce3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted q6 geometry to six N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.74–2.82 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are two shorter (2.36 Å) and four longer (2.68 Å) Ce–N bond lengths. Both Ce–O bond lengths are 2.53 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All Ce–N bond lengths are 2.65 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.37 Å) and two longer (2.69 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.43–2.71 Å. Si4+ is bonded in a tetrahedral geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1227129

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; Ce3SiN3O2; Ce-N-O-Si

OSTI Identifier:: 1707145

DOI:: https://doi.org/10.17188/1707145

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                    The Materials Project. Materials Data on Ce3SiN3O2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707145.

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                    The Materials Project. Materials Data on Ce3SiN3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707145

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                    The Materials Project. 2019.  
"Materials Data on Ce3SiN3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707145.  https://www.osti.gov/servlets/purl/1707145. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1707145,

  title        = {Materials Data on Ce3SiN3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted q6 geometry to six N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.74–2.82 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are two shorter (2.36 Å) and four longer (2.68 Å) Ce–N bond lengths. Both Ce–O bond lengths are 2.53 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All Ce–N bond lengths are 2.65 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.37 Å) and two longer (2.69 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.43–2.71 Å. Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ce3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°.},

  doi          = {10.17188/1707145},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707145

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