Materials Data on Nd2Hf2O7 by Materials Project

doi:10.17188/1677912

Title: Materials Data on Nd2Hf2O7 by Materials Project

Abstract

Nd2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.61 Å) Nd–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form corner-sharing ONd4 tetrahedra.

Publication Date:: 2020-04-30

Other Number(s):: mp-1190845

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; Nd2Hf2O7; Hf-Nd-O

OSTI Identifier:: 1677912

DOI:: https://doi.org/10.17188/1677912

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                    The Materials Project. Materials Data on Nd2Hf2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677912.

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                    The Materials Project. Materials Data on Nd2Hf2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677912

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                    The Materials Project. 2020.  
"Materials Data on Nd2Hf2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677912.  https://www.osti.gov/servlets/purl/1677912. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1677912,

  title        = {Materials Data on Nd2Hf2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.61 Å) Nd–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form corner-sharing ONd4 tetrahedra.},

  doi          = {10.17188/1677912},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1677912

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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)