Materials Data on AlCoO3 by Materials Project

doi:10.17188/1304187

Title: Materials Data on AlCoO3 by Materials Project

Abstract

CoAlO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.43 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.47 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.12–2.49 Å. In the second Al3+ site, Al3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.15–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinatemore »« less

Publication Date:: 2014-02-21

Other Number(s):: mp-776216

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; AlCoO3; Al-Co-O

OSTI Identifier:: 1304187

DOI:: https://doi.org/10.17188/1304187

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                    The Materials Project. Materials Data on AlCoO3 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1304187.

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                    The Materials Project. Materials Data on AlCoO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304187

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                    The Materials Project. 2014.  
"Materials Data on AlCoO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304187.  https://www.osti.gov/servlets/purl/1304187. Pub date:Fri Feb 21 00:00:00 EST 2014

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@article{osti_1304187,

  title        = {Materials Data on AlCoO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoAlO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.43 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.47 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.12–2.49 Å. In the second Al3+ site, Al3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.15–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Co3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Co3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Co3+ and one Al3+ atom.},

  doi          = {10.17188/1304187},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

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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)