Materials Data on HfGeO2 by Materials Project

doi:10.17188/1751320

Title: Materials Data on HfGeO2 by Materials Project

Abstract

HfO2(Ge) crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Hf is bonded to six equivalent O atoms to form distorted edge-sharing HfO6 octahedra. There are a spread of Hf–O bond distances ranging from 2.14–2.26 Å. Ge is bonded in a distorted square co-planar geometry to four equivalent O atoms. There are two shorter (2.48 Å) and two longer (2.58 Å) Ge–O bond lengths. O is bonded in a 5-coordinate geometry to three equivalent Hf and two equivalent Ge atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1212426

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; HfGeO2; Ge-Hf-O

OSTI Identifier:: 1751320

DOI:: https://doi.org/10.17188/1751320

Citation Formats


                    The Materials Project. Materials Data on HfGeO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751320.

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                    The Materials Project. Materials Data on HfGeO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751320

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                    The Materials Project. 2020.  
"Materials Data on HfGeO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751320.  https://www.osti.gov/servlets/purl/1751320. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1751320,

  title        = {Materials Data on HfGeO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfO2(Ge) crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Hf is bonded to six equivalent O atoms to form distorted edge-sharing HfO6 octahedra. There are a spread of Hf–O bond distances ranging from 2.14–2.26 Å. Ge is bonded in a distorted square co-planar geometry to four equivalent O atoms. There are two shorter (2.48 Å) and two longer (2.58 Å) Ge–O bond lengths. O is bonded in a 5-coordinate geometry to three equivalent Hf and two equivalent Ge atoms.},

  doi          = {10.17188/1751320},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751320

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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)