Materials Data on Y4CI5 by Materials Project

doi:10.17188/1199468

Title: Materials Data on Y4CI5 by Materials Project

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Abstract

Y4CI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to one C and five I atoms. The Y–C bond length is 2.40 Å. There are a spread of Y–I bond distances ranging from 3.06–3.88 Å. In the second Y site, Y is bonded to two equivalent C and four I atoms to form a mixture of distorted edge and corner-sharing YC2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–C bond lengths are 2.57 Å. There are a spread of Y–I bond distances ranging from 3.13–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-23382

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; Y4CI5; C-I-Y

OSTI Identifier:: 1199468

DOI:: https://doi.org/10.17188/1199468

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                    The Materials Project. Materials Data on Y4CI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199468.

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                    The Materials Project. Materials Data on Y4CI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199468

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                    The Materials Project. 2020.  
"Materials Data on Y4CI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199468.  https://www.osti.gov/servlets/purl/1199468. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199468,

  title        = {Materials Data on Y4CI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y4CI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to one C and five I atoms. The Y–C bond length is 2.40 Å. There are a spread of Y–I bond distances ranging from 3.06–3.88 Å. In the second Y site, Y is bonded to two equivalent C and four I atoms to form a mixture of distorted edge and corner-sharing YC2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–C bond lengths are 2.57 Å. There are a spread of Y–I bond distances ranging from 3.13–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms.},

  doi          = {10.17188/1199468},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199468

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