Materials Data on Nd4Te3N2 by Materials Project

doi:10.17188/1275837

Title: Materials Data on Nd4Te3N2 by Materials Project

Abstract

Nd4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Nd–N bond lengths. There are a spread of Nd–Te bond distances ranging from 3.34–3.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Nd–N bond lengths are 2.34 Å. There are two shorter (3.26 Å) and two longer (3.30 Å) Nd–Te bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Nd–N bond lengths are 2.32 Å. There are a spread of Nd–Te bond distances ranging from 3.11–3.54 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with four equivalent TeNd6 octahedra, an edgeedge with one TeNd6 octahedra, and edges with two equivalent NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bondedmore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-570646

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; Nd4Te3N2; N-Nd-Te

OSTI Identifier:: 1275837

DOI:: 10.17188/1275837

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                    The Materials Project. Materials Data on Nd4Te3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275837.

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                    The Materials Project. Materials Data on Nd4Te3N2 by Materials Project.  United States.  doi:10.17188/1275837.

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                    The Materials Project. 2020.  
"Materials Data on Nd4Te3N2 by Materials Project".  United States.  doi:10.17188/1275837.  https://www.osti.gov/servlets/purl/1275837. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1275837,

  title        = {Materials Data on Nd4Te3N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Nd–N bond lengths. There are a spread of Nd–Te bond distances ranging from 3.34–3.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Nd–N bond lengths are 2.34 Å. There are two shorter (3.26 Å) and two longer (3.30 Å) Nd–Te bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Nd–N bond lengths are 2.32 Å. There are a spread of Nd–Te bond distances ranging from 3.11–3.54 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with four equivalent TeNd6 octahedra, an edgeedge with one TeNd6 octahedra, and edges with two equivalent NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the second Te2- site, Te2- is bonded to six Nd3+ atoms to form distorted TeNd6 octahedra that share corners with eight equivalent NNd4 tetrahedra, edges with two equivalent NNd4 tetrahedra, and faces with two equivalent TeNd6 octahedra.},

  doi          = {10.17188/1275837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  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)