Materials Data on Y4C4I3Br by Materials Project

doi:10.17188/1741938

Title: Materials Data on Y4C4I3Br by Materials Project

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Abstract

(YCI)2Y2C2IBr crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Y2C2IBr sheet oriented in the (0, 0, 1) direction and one YCI sheet oriented in the (0, 0, 1) direction. In the Y2C2IBr sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (3.11 Å) and one longer (3.24 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to five C2- and three equivalent Br1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (2.94 Å) and one longer (3.12 Å) Y–Br bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. I1- is bonded in a 3-coordinate geometry to three equivalent Y3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1216139

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; Y4C4I3Br; Br-C-I-Y

OSTI Identifier:: 1741938

DOI:: https://doi.org/10.17188/1741938

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                    The Materials Project. Materials Data on Y4C4I3Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741938.

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                    The Materials Project. Materials Data on Y4C4I3Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1741938

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                    The Materials Project. 2020.  
"Materials Data on Y4C4I3Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1741938.  https://www.osti.gov/servlets/purl/1741938. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1741938,

  title        = {Materials Data on Y4C4I3Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(YCI)2Y2C2IBr crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Y2C2IBr sheet oriented in the (0, 0, 1) direction and one YCI sheet oriented in the (0, 0, 1) direction. In the Y2C2IBr sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (3.11 Å) and one longer (3.24 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to five C2- and three equivalent Br1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (2.94 Å) and one longer (3.12 Å) Y–Br bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the YCI sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.70 Å. There are two shorter (3.10 Å) and one longer (3.23 Å) Y–I bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.},

  doi          = {10.17188/1741938},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1741938

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