Materials Data on W15I47 by Materials Project

doi:10.17188/1748554

Title: Materials Data on W15I47 by Materials Project

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Abstract

W5I18W10I29 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two W10I29 ribbons oriented in the (0, 0, 1) direction and two W5I18 ribbons oriented in the (0, 0, 1) direction. In each W10I29 ribbon, there are five inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.80–2.83 Å. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.84 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.90 Å. In the fourth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the fifth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.87 Å. There are fifteen inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1204035

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; W15I47; I-W

OSTI Identifier:: 1748554

DOI:: https://doi.org/10.17188/1748554

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                    The Materials Project. Materials Data on W15I47 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748554.

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                    The Materials Project. Materials Data on W15I47 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748554

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                    The Materials Project. 2020.  
"Materials Data on W15I47 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748554.  https://www.osti.gov/servlets/purl/1748554. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1748554,

  title        = {Materials Data on W15I47 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W5I18W10I29 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two W10I29 ribbons oriented in the (0, 0, 1) direction and two W5I18 ribbons oriented in the (0, 0, 1) direction. In each W10I29 ribbon, there are five inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.80–2.83 Å. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.84 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.90 Å. In the fourth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the fifth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.87 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to three W+3.13+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 2.98 Å. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 3.02 Å. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 3.01 Å. In the seventh I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to three W+3.13+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two W+3.13+ atoms. In the twelfth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the thirteenth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the fourteenth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the fifteenth I1- site, I1- is bonded in a 11-coordinate geometry to two W+3.13+ atoms. In each W5I18 ribbon, there are three inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are three shorter (2.82 Å) and two longer (2.84 Å) W–I bond lengths. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.89 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 11-coordinate geometry to two W+3.13+ atoms. In the second I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the third I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 3.11 Å. In the fifth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.85 Å. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 2.98 Å. In the eighth I1- site, I1- is bonded in a distorted linear geometry to two equivalent I1- atoms. In the ninth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the tenth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms.},

  doi          = {10.17188/1748554},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748554

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