Materials Data on KNd3Te8 by Materials Project

doi:10.17188/1281593

Title: Materials Data on KNd3Te8 by Materials Project

Abstract

KNd3Te8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.95 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.34 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.44 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.22–3.33 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two Nd3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 3.02–3.30 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fourth Te+1.25-more »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-669359

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; KNd3Te8; K-Nd-Te

OSTI Identifier:: 1281593

DOI:: 10.17188/1281593

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                    The Materials Project. Materials Data on KNd3Te8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281593.

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                    The Materials Project. Materials Data on KNd3Te8 by Materials Project.  United States.  doi:10.17188/1281593.

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                    The Materials Project. 2020.  
"Materials Data on KNd3Te8 by Materials Project".  United States.  doi:10.17188/1281593.  https://www.osti.gov/servlets/purl/1281593. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1281593,

  title        = {Materials Data on KNd3Te8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNd3Te8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.95 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.34 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.44 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.22–3.33 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two Nd3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 3.02–3.30 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent K1+, two Nd3+, and two equivalent Te+1.25- atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two equivalent Nd3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 2.91–3.41 Å. In the seventh Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Nd3+, and three Te+1.25- atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Nd3+, and three Te+1.25- atoms.},

  doi          = {10.17188/1281593},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)