Materials Data on Ce4SiI5 by Materials Project

doi:10.17188/1740322

Title: Materials Data on Ce4SiI5 by Materials Project

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Abstract

Ce4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to one Si and five I atoms to form a mixture of distorted edge and corner-sharing CeSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Ce–Si bond length is 2.84 Å. There are a spread of Ce–I bond distances ranging from 3.19–3.68 Å. In the second Ce site, Ce is bonded to two equivalent Si and four I atoms to form a mixture of edge and corner-sharing CeSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both Ce–Si bond lengths are 2.92 Å. There are a spread of Ce–I bond distances ranging from 3.24–3.40 Å. Si is bonded to six Ce atoms to form edge-sharing SiCe6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Ce atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Ce atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Ce atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1206019

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; Ce4SiI5; Ce-I-Si

OSTI Identifier:: 1740322

DOI:: https://doi.org/10.17188/1740322

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                    The Materials Project. Materials Data on Ce4SiI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740322.

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                    The Materials Project. Materials Data on Ce4SiI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740322

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                    The Materials Project. 2020.  
"Materials Data on Ce4SiI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740322.  https://www.osti.gov/servlets/purl/1740322. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740322,

  title        = {Materials Data on Ce4SiI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to one Si and five I atoms to form a mixture of distorted edge and corner-sharing CeSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Ce–Si bond length is 2.84 Å. There are a spread of Ce–I bond distances ranging from 3.19–3.68 Å. In the second Ce site, Ce is bonded to two equivalent Si and four I atoms to form a mixture of edge and corner-sharing CeSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both Ce–Si bond lengths are 2.92 Å. There are a spread of Ce–I bond distances ranging from 3.24–3.40 Å. Si is bonded to six Ce atoms to form edge-sharing SiCe6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Ce atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Ce atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Ce atoms.},

  doi          = {10.17188/1740322},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1740322

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