Materials Data on Cu8O7 by Materials Project

doi:10.17188/1291568

Title: Materials Data on Cu8O7 by Materials Project

Abstract

Cu8O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.30 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.04 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded in amore »« less

Publication Date:: 2020-07-22

Other Number(s):: mp-760084

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cu8O7; Cu-O

OSTI Identifier:: 1291568

DOI:: 10.17188/1291568

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                    The Materials Project. Materials Data on Cu8O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291568.

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                    The Materials Project. Materials Data on Cu8O7 by Materials Project.  United States.  doi:10.17188/1291568.

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                    The Materials Project. 2020.  
"Materials Data on Cu8O7 by Materials Project".  United States.  doi:10.17188/1291568.  https://www.osti.gov/servlets/purl/1291568. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1291568,

  title        = {Materials Data on Cu8O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu8O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.30 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.04 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.04 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the seventh O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra.},

  doi          = {10.17188/1291568},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)