Materials Data on CaPr3(CoO3)4 by Materials Project

doi:10.17188/1752536

Title: Materials Data on CaPr3(CoO3)4 by Materials Project

Abstract

CaPr3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There aremore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1227199

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; CaPr3(CoO3)4; Ca-Co-O-Pr

OSTI Identifier:: 1752536

DOI:: https://doi.org/10.17188/1752536

Citation Formats


                    The Materials Project. Materials Data on CaPr3(CoO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752536.

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                    The Materials Project. Materials Data on CaPr3(CoO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752536

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                    The Materials Project. 2020.  
"Materials Data on CaPr3(CoO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752536.  https://www.osti.gov/servlets/purl/1752536. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1752536,

  title        = {Materials Data on CaPr3(CoO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaPr3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Co+3.25+ atoms.},

  doi          = {10.17188/1752536},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1752536

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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)