Materials Data on Ce3Si2S8I by Materials Project

doi:10.17188/1268788

Title: Materials Data on Ce3Si2S8I by Materials Project

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Abstract

Ce3(SiS4)2I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.94–3.11 Å. The Ce–I bond length is 3.49 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.91–3.29 Å. The Ce–I bond length is 3.30 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and onemore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-555409

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; Ce3Si2S8I; Ce-I-S-Si

OSTI Identifier:: 1268788

DOI:: https://doi.org/10.17188/1268788

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                    The Materials Project. Materials Data on Ce3Si2S8I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268788.

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                    The Materials Project. Materials Data on Ce3Si2S8I by Materials Project.  United States.  doi:https://doi.org/10.17188/1268788

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                    The Materials Project. 2020.  
"Materials Data on Ce3Si2S8I by Materials Project".  United States.  doi:https://doi.org/10.17188/1268788.  https://www.osti.gov/servlets/purl/1268788. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1268788,

  title        = {Materials Data on Ce3Si2S8I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3(SiS4)2I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.94–3.11 Å. The Ce–I bond length is 3.49 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.91–3.29 Å. The Ce–I bond length is 3.30 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.},

  doi          = {10.17188/1268788},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268788

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