Materials Data on CaTa2O6 by Materials Project

doi:10.17188/1267705

Title: Materials Data on CaTa2O6 by Materials Project

Abstract

CaTa2O6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.81 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms.

Publication Date:: 2020-07-18

Other Number(s):: mp-554038

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; CaTa2O6; Ca-O-Ta

OSTI Identifier:: 1267705

DOI:: 10.17188/1267705

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                    The Materials Project. Materials Data on CaTa2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267705.

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                    The Materials Project. Materials Data on CaTa2O6 by Materials Project.  United States.  doi:10.17188/1267705.

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                    The Materials Project. 2020.  
"Materials Data on CaTa2O6 by Materials Project".  United States.  doi:10.17188/1267705.  https://www.osti.gov/servlets/purl/1267705. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1267705,

  title        = {Materials Data on CaTa2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTa2O6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.81 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1267705},

  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)