Materials Data on Cu3(I3O10)2 by Materials Project

doi:10.17188/1753030

Title: Materials Data on Cu3(I3O10)2 by Materials Project

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Abstract

Cu3(O10I3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(O10I3)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu site, Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. Themore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1193512

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cu-I-O; Cu3(I3O10)2; crystal structure

OSTI Identifier:: 1753030

DOI:: https://doi.org/10.17188/1753030

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                    Materials Data on Cu3(I3O10)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753030.

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                    Materials Data on Cu3(I3O10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753030

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                    2020.  
"Materials Data on Cu3(I3O10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753030.  https://www.osti.gov/servlets/purl/1753030. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1753030,

  title        = {Materials Data on Cu3(I3O10)2 by Materials Project},

  
  abstractNote = {Cu3(O10I3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(O10I3)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu site, Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.},

  doi          = {10.17188/1753030},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753030

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