Materials Data on SmTaO4 by Materials Project

doi:10.17188/1299652

Title: Materials Data on SmTaO4 by Materials Project

Abstract

SmTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sm3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSm3Ta tetrahedra.

Publication Date:: 2017-05-11

Other Number(s):: mp-770284

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; SmTaO4; O-Sm-Ta

OSTI Identifier:: 1299652

DOI:: 10.17188/1299652

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                    The Materials Project. Materials Data on SmTaO4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1299652.

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                    The Materials Project. Materials Data on SmTaO4 by Materials Project.  United States.  doi:10.17188/1299652.

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                    The Materials Project. 2017.  
"Materials Data on SmTaO4 by Materials Project".  United States.  doi:10.17188/1299652.  https://www.osti.gov/servlets/purl/1299652. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1299652,

  title        = {Materials Data on SmTaO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sm3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSm3Ta tetrahedra.},

  doi          = {10.17188/1299652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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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)