Materials Data on Cu2IO8 by Materials Project

doi:10.17188/1732352

Title: Materials Data on Cu2IO8 by Materials Project

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Abstract

Cu2O8I crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2O8I sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent IO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one IO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one I atom. The O–I bond length is 1.99 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Cu and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Imore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1190743

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; Cu2IO8; Cu-I-O

OSTI Identifier:: 1732352

DOI:: https://doi.org/10.17188/1732352

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                    The Materials Project. Materials Data on Cu2IO8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732352.

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                    The Materials Project. Materials Data on Cu2IO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732352

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                    The Materials Project. 2019.  
"Materials Data on Cu2IO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732352.  https://www.osti.gov/servlets/purl/1732352. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1732352,

  title        = {Materials Data on Cu2IO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2O8I crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2O8I sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent IO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one IO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one I atom. The O–I bond length is 1.99 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Cu and one I atom. The O–I bond length is 1.91 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 distorted bent 150 degrees geometry to one Cu and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.92 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a single-bond geometry to one Cu atom. I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and an edgeedge with one CuO5 trigonal bipyramid.},

  doi          = {10.17188/1732352},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1732352

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