Materials Data on GdAsO4 by Materials Project

doi:10.17188/1304178

Title: Materials Data on GdAsO4 by Materials Project

Abstract

GdAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.47 Å) Gd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-22

Other Number(s):: mp-776200

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; GdAsO4; As-Gd-O

OSTI Identifier:: 1304178

DOI:: 10.17188/1304178

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on GdAsO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304178.

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                    Persson, Kristin, & Project, Materials. Materials Data on GdAsO4 by Materials Project.  United States.  doi:10.17188/1304178.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on GdAsO4 by Materials Project".  United States.  doi:10.17188/1304178.  https://www.osti.gov/servlets/purl/1304178. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1304178,

  title        = {Materials Data on GdAsO4 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {GdAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.47 Å) Gd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.},

  doi          = {10.17188/1304178},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1304178

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The Materials Project

Persson, Kristin

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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Materials Data on GdAsO4 by Materials Project

Dataset Persson, Kristin ; Project, Materials

GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.57 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in amore »« less
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Dataset Persson, Kristin ; Project, Materials

GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.41–2.44 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry tomore » two equivalent Gd3+ and one As5+ atom.« less
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Materials Data on GdAsO4 by Materials Project

Dataset Persson, Kristin ; Project, Materials

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Dataset Persson, Kristin ; Project, Materials

GdAsO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent GdO6 octahedra. There are two shorter (2.30 Å) and four longer (2.40 Å) Gd–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. Inmore »« less

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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)